1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde

C110H115NO18S — CID 161122687

IUPAC1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)CCC1.CCCCCc1ccc(C=O)cc1.COc1cc(C=O)c(OCc2ccccc2)cc1OC.COc1cccc(C=O)c1OCc1ccccc1.Cc1ccc(C=O)c(C)c1C.O=Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.O=Cc1cccc(OCc2ccccc2)c1.O=Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18O3.C16H16O4.C15H14O3.C14H12O2.C12H16O.C11H9NO3S.C11H18O.C10H12O/c22-14-19-11-20(23-15-17-7-3-1-4-8-17)13-21(12-19)24-16-18-9-5-2-6-10-18;1-18-15-8-13(10-17)14(9-16(15)19-2)20-11-12-6-4-3-5-7-12;1-17-14-9-5-8-13(10-16)15(14)18-11-12-6-3-2-4-7-12;15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;1-2-3-4-5-11-6-8-12(10-13)9-7-11;13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11;1-9-5-4-7-11(2,3)10(9)6-8-12;1-7-4-5-10(6-11)9(3)8(7)2/h1-14H,15-16H2;3-10H,11H2,1-2H3;2-10H,11H2,1H3;1-10H,11H2;6-10H,2-5H2,1H3;1-9H;8H,4-7H2,1-3H3;4-6H,1-3H3
InChIKeyULDSGZONDKPOBI-UHFFFAOYSA-N
MW1771.19 g/mol
LogP24.21
Rot. Bonds33

About 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde

1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde (PubChem CID 161122687) has the molecular formula C110H115NO18S and a molecular weight of 1771.19 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde
PubChem CID161122687
Molecular FormulaC110H115NO18S
Molecular Weight1771.19 g/mol
Exact Mass1769.78
IUPAC Name1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)CCC1.CCCCCc1ccc(C=O)cc1.COc1cc(C=O)c(OCc2ccccc2)cc1OC.COc1cccc(C=O)c1OCc1ccccc1.Cc1ccc(C=O)c(C)c1C.O=Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.O=Cc1cccc(OCc2ccccc2)c1.O=Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18O3.C16H16O4.C15H14O3.C14H12O2.C12H16O.C11H9NO3S.C11H18O.C10H12O/c22-14-19-11-20(23-15-17-7-3-1-4-8-17)13-21(12-19)24-16-18-9-5-2-6-10-18;1-18-15-8-13(10-17)14(9-16(15)19-2)20-11-12-6-4-3-5-7-12;1-17-14-9-5-8-13(10-16)15(14)18-11-12-6-3-2-4-7-12;15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;1-2-3-4-5-11-6-8-12(10-13)9-7-11;13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11;1-9-5-4-7-11(2,3)10(9)6-8-12;1-7-4-5-10(6-11)9(3)8(7)2/h1-14H,15-16H2;3-10H,11H2,1-2H3;2-10H,11H2,1H3;1-10H,11H2;6-10H,2-5H2,1H3;1-9H;8H,4-7H2,1-3H3;4-6H,1-3H3
InChIKeyULDSGZONDKPOBI-UHFFFAOYSA-N
XLogP24.21
TPSA249.47 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001771.19
LogP ≤ 524.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(5,7-Dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 158938754
[4-[2,5-Dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
CID 157310774
benzene-1,3-dicarbaldehyde;4,5-dimethoxyphthalaldehyde;9H-fluorene-2,7-disulfonyl chloride;3-[10-(5-formyl-2-methoxyphenoxy)decoxy]-4-methoxybenzaldehyde;3-[2-(5-formyl-2-methoxyphenoxy)ethoxy]-4-methoxybenzaldehyde;2-[4-(2-formylphenoxy)butoxy]benzaldehyde;2-[2-(2-formylphenoxy)ethoxy]benzaldehyde;2-[3-(2-formylphenoxy)propoxy]benzaldehyde;4-(4-formylphenyl)benzaldehyde;2-pyridin-2-ylpropanedial
CID 157668361

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde?
The IUPAC name of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde (CID 161122687) is 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde is CC1=C(CC=O)C(C)(C)CCC1.CCCCCc1ccc(C=O)cc1.COc1cc(C=O)c(OCc2ccccc2)cc1OC.COc1cccc(C=O)c1OCc1ccccc1.Cc1ccc(C=O)c(C)c1C.O=Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.O=Cc1cccc(OCc2ccccc2)c1.O=Cc1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde?
The InChIKey is ULDSGZONDKPOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3.C16H16O4.C15H14O3.C14H12O2.C12H16O.C11H9NO3S.C11H18O.C10H12O/c22-14-19-11-20(23-15-17-7-3-1-4-8-17)13-21(12-19)24-16-18-9-5-2-6-10-18;1-18-15-8-13(10-17)14(9-16(15)19-2)20-11-12-6-4-3-5-7-12;1-17-14-9-5-8-13(10-16)15(14)18-11-12-6-3-2-4-7-12;15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;1-2-3-4-5-11-6-8-12(10-13)9-7-11;13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11;1-9-5-4-7-11(2,3)10(9)6-8-12;1-7-4-5-10(6-11)9(3)8(7)2/h1-14H,15-16H2;3-10H,11H2,1-2H3;2-10H,11H2,1H3;1-10H,11H2;6-10H,2-5H2,1H3;1-9H;8H,4-7H2,1-3H3;4-6H,1-3H3.
What are the key properties of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde?
1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde has a molecular weight of 1771.19 g/mol, XLogP of 24.21, 33 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;3,5-bis(phenylmethoxy)benzaldehyde;4,5-dimethoxy-2-phenylmethoxybenzaldehyde;3-methoxy-2-phenylmethoxybenzaldehyde;4-pentylbenzaldehyde;3-phenylmethoxybenzaldehyde;2,3,4-trimethylbenzaldehyde;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde is sourced from PubChem (CID 161122687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).