N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C31H34N2O7 — CID 53259929

IUPACN-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OCCCN(C)C)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C31H34N2O7/c1-19-28-22(18-27(38-6)29(19)39-14-8-13-33(2)3)17-25(31(35)40-28)32-30(34)21-11-12-26(37-5)24(16-21)20-9-7-10-23(15-20)36-4/h7,9-12,15-18H,8,13-14H2,1-6H3,(H,32,34)
InChIKeyUAVFNCMTZVNJSL-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.38
Rot. Bonds11

About N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 53259929) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID53259929
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC NameN-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OCCCN(C)C)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C31H34N2O7/c1-19-28-22(18-27(38-6)29(19)39-14-8-13-33(2)3)17-25(31(35)40-28)32-30(34)21-11-12-26(37-5)24(16-21)20-9-7-10-23(15-20)36-4/h7,9-12,15-18H,8,13-14H2,1-6H3,(H,32,34)
InChIKeyUAVFNCMTZVNJSL-UHFFFAOYSA-N
XLogP5.38
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 53259929) is N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OCCCN(C)C)c(C)c4oc3=O)ccc2OC)c1.
What is the InChIKey of N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is UAVFNCMTZVNJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-19-28-22(18-27(38-6)29(19)39-14-8-13-33(2)3)17-25(31(35)40-28)32-30(34)21-11-12-26(37-5)24(16-21)20-9-7-10-23(15-20)36-4/h7,9-12,15-18H,8,13-14H2,1-6H3,(H,32,34).
What are the key properties of N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 546.62 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 53259929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).