7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H30ClNO5 — CID 18820279

IUPAC7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C31H30ClNO5/c1-19(2)14-16-37-24-6-4-5-21(17-24)28-27-29(34)25-18-22(32)9-12-26(25)38-30(27)31(35)33(28)15-13-20-7-10-23(36-3)11-8-20/h4-12,17-19,28H,13-16H2,1-3H3
InChIKeyQEMXHIDGRXVSQY-UHFFFAOYSA-N
MW532.04 g/mol
LogP6.67
Rot. Bonds9

About 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820279) has the molecular formula C31H30ClNO5 and a molecular weight of 532.04 g/mol. Its IUPAC name is 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18820279
Molecular FormulaC31H30ClNO5
Molecular Weight532.04 g/mol
Exact Mass531.18
IUPAC Name7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C31H30ClNO5/c1-19(2)14-16-37-24-6-4-5-21(17-24)28-27-29(34)25-18-22(32)9-12-26(25)38-30(27)31(35)33(28)15-13-20-7-10-23(36-3)11-8-20/h4-12,17-19,28H,13-16H2,1-3H3
InChIKeyQEMXHIDGRXVSQY-UHFFFAOYSA-N
XLogP6.67
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-7-chloro-1-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014395
7-chloro-1-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3494353
7-chloro-1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3501356
(1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1423939
7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5002759
(1R)-7-chloro-1-(3-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316067
7-chloro-1-(2-fluorophenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4216940
2-[4-[7-chloro-2-[2-(4-methoxyphenyl)ethyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
CID 18820284
7-fluoro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820673
2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810123
2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853693
7-bromo-1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820393

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820279) is 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)cc1.
What is the InChIKey of 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is QEMXHIDGRXVSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO5/c1-19(2)14-16-37-24-6-4-5-21(17-24)28-27-29(34)25-18-22(32)9-12-26(25)38-30(27)31(35)33(28)15-13-20-7-10-23(36-3)11-8-20/h4-12,17-19,28H,13-16H2,1-3H3.
What are the key properties of 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 532.04 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).