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

C30H32N2O7 — CID 46873404

IUPACN-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCCN(C)C)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C30H32N2O7/c1-32(2)14-7-15-38-26-13-10-20-18-24(30(34)39-27(20)28(26)37-5)31-29(33)21-11-12-25(36-4)23(17-21)19-8-6-9-22(16-19)35-3/h6,8-13,16-18H,7,14-15H2,1-5H3,(H,31,33)
InChIKeyMFHUELQQRXQNEY-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.07
Rot. Bonds11

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

N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 46873404) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID46873404
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC NameN-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCCN(C)C)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C30H32N2O7/c1-32(2)14-7-15-38-26-13-10-20-18-24(30(34)39-27(20)28(26)37-5)31-29(33)21-11-12-25(36-4)23(17-21)19-8-6-9-22(16-19)35-3/h6,8-13,16-18H,7,14-15H2,1-5H3,(H,31,33)
InChIKeyMFHUELQQRXQNEY-UHFFFAOYSA-N
XLogP5.07
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.07
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]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 46873404) is N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCCN(C)C)c(OC)c4oc3=O)ccc2OC)c1.
What is the InChIKey of N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is MFHUELQQRXQNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-32(2)14-7-15-38-26-13-10-20-18-24(30(34)39-27(20)28(26)37-5)31-29(33)21-11-12-25(36-4)23(17-21)19-8-6-9-22(16-19)35-3/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-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 532.59 g/mol, XLogP of 5.07, 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]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 46873404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).