1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one

C31H31NO8 — CID 10187365

IUPAC1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one
SMILESCOc1ccc(CCn2cc(-c3ccc(OC)c(OC)c3)c3c4cc(OC)c(OC)cc4oc(=O)c32)cc1OC
InChIInChI=1S/C31H31NO8/c1-34-22-9-7-18(13-25(22)36-3)11-12-32-17-21(19-8-10-23(35-2)26(14-19)37-4)29-20-15-27(38-5)28(39-6)16-24(20)40-31(33)30(29)32/h7-10,13-17H,11-12H2,1-6H3
InChIKeyNACJRCSRBMFCJQ-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.71
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one

1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one (PubChem CID 10187365) has the molecular formula C31H31NO8 and a molecular weight of 545.59 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one
PubChem CID10187365
Molecular FormulaC31H31NO8
Molecular Weight545.59 g/mol
Exact Mass545.20
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one
SMILESCOc1ccc(CCn2cc(-c3ccc(OC)c(OC)c3)c3c4cc(OC)c(OC)cc4oc(=O)c32)cc1OC
InChIInChI=1S/C31H31NO8/c1-34-22-9-7-18(13-25(22)36-3)11-12-32-17-21(19-8-10-23(35-2)26(14-19)37-4)29-20-15-27(38-5)28(39-6)16-24(20)40-31(33)30(29)32/h7-10,13-17H,11-12H2,1-6H3
InChIKeyNACJRCSRBMFCJQ-UHFFFAOYSA-N
XLogP5.71
TPSA90.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one (CID 10187365) is 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one is COc1ccc(CCn2cc(-c3ccc(OC)c(OC)c3)c3c4cc(OC)c(OC)cc4oc(=O)c32)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one?
The InChIKey is NACJRCSRBMFCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO8/c1-34-22-9-7-18(13-25(22)36-3)11-12-32-17-21(19-8-10-23(35-2)26(14-19)37-4)29-20-15-27(38-5)28(39-6)16-24(20)40-31(33)30(29)32/h7-10,13-17H,11-12H2,1-6H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one?
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one has a molecular weight of 545.59 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxychromeno[3,4-b]pyrrol-4-one is sourced from PubChem (CID 10187365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).