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

C29H30N2O6 — CID 46873302

IUPACN-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCN(C)C)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C29H30N2O6/c1-18-25(36-14-13-31(2)3)11-9-20-17-24(29(33)37-27(18)20)30-28(32)21-10-12-26(35-5)23(16-21)19-7-6-8-22(15-19)34-4/h6-12,15-17H,13-14H2,1-5H3,(H,30,32)
InChIKeyDJNFXDVLZICZSZ-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.98
Rot. Bonds9

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

N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 46873302) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID46873302
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC NameN-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCN(C)C)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C29H30N2O6/c1-18-25(36-14-13-31(2)3)11-9-20-17-24(29(33)37-27(18)20)30-28(32)21-10-12-26(35-5)23(16-21)19-7-6-8-22(15-19)34-4/h6-12,15-17H,13-14H2,1-5H3,(H,30,32)
InChIKeyDJNFXDVLZICZSZ-UHFFFAOYSA-N
XLogP4.98
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 46873302) is N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCN(C)C)c(C)c4oc3=O)ccc2OC)c1.
What is the InChIKey of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is DJNFXDVLZICZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-18-25(36-14-13-31(2)3)11-9-20-17-24(29(33)37-27(18)20)30-28(32)21-10-12-26(35-5)23(16-21)19-7-6-8-22(15-19)34-4/h6-12,15-17H,13-14H2,1-5H3,(H,30,32).
What are the key properties of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 502.57 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 46873302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).