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

C30H32N2O6 — CID 46873510

IUPACN-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCCN(C)C)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C30H32N2O6/c1-19-26(37-15-7-14-32(2)3)12-10-21-18-25(30(34)38-28(19)21)31-29(33)22-11-13-27(36-5)24(17-22)20-8-6-9-23(16-20)35-4/h6,8-13,16-18H,7,14-15H2,1-5H3,(H,31,33)
InChIKeyZJSWKPPJEANIPJ-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.37
Rot. Bonds10

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

N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 46873510) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID46873510
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC NameN-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCCN(C)C)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C30H32N2O6/c1-19-26(37-15-7-14-32(2)3)12-10-21-18-25(30(34)38-28(19)21)31-29(33)22-11-13-27(36-5)24(17-22)20-8-6-9-23(16-20)35-4/h6,8-13,16-18H,7,14-15H2,1-5H3,(H,31,33)
InChIKeyZJSWKPPJEANIPJ-UHFFFAOYSA-N
XLogP5.37
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 46873510) is N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCCN(C)C)c(C)c4oc3=O)ccc2OC)c1.
What is the InChIKey of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is ZJSWKPPJEANIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-19-26(37-15-7-14-32(2)3)12-10-21-18-25(30(34)38-28(19)21)31-29(33)22-11-13-27(36-5)24(17-22)20-8-6-9-23(16-20)35-4/h6,8-13,16-18H,7,14-15H2,1-5H3,(H,31,33).
What are the key properties of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 516.59 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 46873510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).