3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione

C35H31NO9 — CID 122185089

IUPAC3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C35H31NO9/c1-40-25-14-11-22(17-28(25)42-3)31-32(23-12-15-26(41-2)29(18-23)43-4)35(39)36(34(31)38)33(37)24-13-16-27(30(19-24)44-5)45-20-21-9-7-6-8-10-21/h6-19H,20H2,1-5H3
InChIKeyYKCOPZUMJKDRBU-UHFFFAOYSA-N
MW609.63 g/mol
LogP5.43
Rot. Bonds11

About 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione

3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione (PubChem CID 122185089) has the molecular formula C35H31NO9 and a molecular weight of 609.63 g/mol. Its IUPAC name is 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione
PubChem CID122185089
Molecular FormulaC35H31NO9
Molecular Weight609.63 g/mol
Exact Mass609.20
IUPAC Name3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C35H31NO9/c1-40-25-14-11-22(17-28(25)42-3)31-32(23-12-15-26(41-2)29(18-23)43-4)35(39)36(34(31)38)33(37)24-13-16-27(30(19-24)44-5)45-20-21-9-7-6-8-10-21/h6-19H,20H2,1-5H3
InChIKeyYKCOPZUMJKDRBU-UHFFFAOYSA-N
XLogP5.43
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione (CID 122185089) is 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione is COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione?
The InChIKey is YKCOPZUMJKDRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO9/c1-40-25-14-11-22(17-28(25)42-3)31-32(23-12-15-26(41-2)29(18-23)43-4)35(39)36(34(31)38)33(37)24-13-16-27(30(19-24)44-5)45-20-21-9-7-6-8-10-21/h6-19H,20H2,1-5H3.
What are the key properties of 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione?
3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione has a molecular weight of 609.63 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3,4-dimethoxyphenyl)-1-(3-methoxy-4-phenylmethoxybenzoyl)pyrrole-2,5-dione is sourced from PubChem (CID 122185089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).