7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C32H32ClNO5 — CID 18882388

IUPAC7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C32H32ClNO5/c1-4-6-10-15-34-29(28-30(35)23-18-24(33)20(3)16-26(23)39-31(28)32(34)36)22-13-14-25(27(17-22)37-5-2)38-19-21-11-8-7-9-12-21/h7-9,11-14,16-18,29H,4-6,10,15,19H2,1-3H3
InChIKeyLNAFSLYTBUULHI-UHFFFAOYSA-N
MW546.06 g/mol
LogP7.47
Rot. Bonds10

About 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882388) has the molecular formula C32H32ClNO5 and a molecular weight of 546.06 g/mol. Its IUPAC name is 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18882388
Molecular FormulaC32H32ClNO5
Molecular Weight546.06 g/mol
Exact Mass545.20
IUPAC Name7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C32H32ClNO5/c1-4-6-10-15-34-29(28-30(35)23-18-24(33)20(3)16-26(23)39-31(28)32(34)36)22-13-14-25(27(17-22)37-5-2)38-19-21-11-8-7-9-12-21/h7-9,11-14,16-18,29H,4-6,10,15,19H2,1-3H3
InChIKeyLNAFSLYTBUULHI-UHFFFAOYSA-N
XLogP7.47
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882725
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882288
2-butyl-7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882306
2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882340
7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882102
1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810982
2-butyl-7-chloro-6-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882297
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882237
1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706772
2-[3-(dimethylamino)propyl]-1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705942
2-benzyl-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809675
7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2955646

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882388) is 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(OCc2ccccc2)c(OCC)c1.
What is the InChIKey of 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LNAFSLYTBUULHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNO5/c1-4-6-10-15-34-29(28-30(35)23-18-24(33)20(3)16-26(23)39-31(28)32(34)36)22-13-14-25(27(17-22)37-5-2)38-19-21-11-8-7-9-12-21/h7-9,11-14,16-18,29H,4-6,10,15,19H2,1-3H3.
What are the key properties of 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 546.06 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).