methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate

C31H31NO6 — CID 10984086

About methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate (PubChem CID 10984086) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 10984086
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(=O)c2cccc(OC)c2)c1
• InChI: InChI=1S/C31H31NO6/c1-31(2)17-16-22-13-14-24(28(37-5)29(22)38-31)20-32(30(34)23-9-7-11-26(19-23)35-3)25-10-6-8-21(18-25)12-15-27(33)36-4/h6-19H,20H2,1-5H3/b15-12+
• InChIKey: FSMVPSXPFXEEBL-NTCAYCPXSA-N
• XLogP: 5.92
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate (CID 10984086) is methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(=O)c2cccc(OC)c2)c1.

What is the InChIKey of methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?

The InChIKey is FSMVPSXPFXEEBL-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H31NO6/c1-31(2)17-16-22-13-14-24(28(37-5)29(22)38-31)20-32(30(34)23-9-7-11-26(19-23)35-3)25-10-6-8-21(18-25)12-15-27(33)36-4/h6-19H,20H2,1-5H3/b15-12+.

What are the key properties of methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate has a molecular weight of 513.59 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[(3-methoxybenzoyl)-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10984086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).