methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate

C25H28N2O4 — CID 11200963

IUPACmethyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate
SMILESCCc1c(C(c2ccc(C(=O)OC)cc2)c2[nH]c(C=O)c(C)c2CC)[nH]c(C=O)c1C
InChIInChI=1S/C25H28N2O4/c1-6-18-14(3)20(12-28)26-23(18)22(16-8-10-17(11-9-16)25(30)31-5)24-19(7-2)15(4)21(13-29)27-24/h8-13,22,26-27H,6-7H2,1-5H3
InChIKeyDHEPHPGZMOWBPK-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.68
Rot. Bonds8

About methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate

methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate (PubChem CID 11200963) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate
PubChem CID11200963
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate
SMILESCCc1c(C(c2ccc(C(=O)OC)cc2)c2[nH]c(C=O)c(C)c2CC)[nH]c(C=O)c1C
InChIInChI=1S/C25H28N2O4/c1-6-18-14(3)20(12-28)26-23(18)22(16-8-10-17(11-9-16)25(30)31-5)24-19(7-2)15(4)21(13-29)27-24/h8-13,22,26-27H,6-7H2,1-5H3
InChIKeyDHEPHPGZMOWBPK-UHFFFAOYSA-N
XLogP4.68
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 15229651
tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate
CID 11164170
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 14054768
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737
ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 23404533
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]benzoate
CID 9297354
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-ethyl-3-formylbenzoate
CID 91332052

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate (CID 11200963) is methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate is CCc1c(C(c2ccc(C(=O)OC)cc2)c2[nH]c(C=O)c(C)c2CC)[nH]c(C=O)c1C.
What is the InChIKey of methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate?
The InChIKey is DHEPHPGZMOWBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-6-18-14(3)20(12-28)26-23(18)22(16-8-10-17(11-9-16)25(30)31-5)24-19(7-2)15(4)21(13-29)27-24/h8-13,22,26-27H,6-7H2,1-5H3.
What are the key properties of methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate?
methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate has a molecular weight of 420.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate is sourced from PubChem (CID 11200963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).