4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide

C31H30N2O7 — CID 53261529

IUPAC4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5C=CCN(C)C5)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C31H30N2O7/c1-33-14-6-9-23(18-33)39-27-13-10-20-17-25(31(35)40-28(20)29(27)38-4)32-30(34)21-11-12-26(37-3)24(16-21)19-7-5-8-22(15-19)36-2/h5-13,15-17,23H,14,18H2,1-4H3,(H,32,34)
InChIKeyZHGVRKOWQCMMRX-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.99
Rot. Bonds8

About 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide

4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide (PubChem CID 53261529) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
PubChem CID53261529
Molecular FormulaC31H30N2O7
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5C=CCN(C)C5)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C31H30N2O7/c1-33-14-6-9-23(18-33)39-27-13-10-20-17-25(31(35)40-28(20)29(27)38-4)32-30(34)21-11-12-26(37-3)24(16-21)19-7-5-8-22(15-19)36-2/h5-13,15-17,23H,14,18H2,1-4H3,(H,32,34)
InChIKeyZHGVRKOWQCMMRX-UHFFFAOYSA-N
XLogP4.99
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide?
The IUPAC name of 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide (CID 53261529) is 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5C=CCN(C)C5)c(OC)c4oc3=O)ccc2OC)c1.
What is the InChIKey of 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide?
The InChIKey is ZHGVRKOWQCMMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-33-14-6-9-23(18-33)39-27-13-10-20-17-25(31(35)40-28(20)29(27)38-4)32-30(34)21-11-12-26(37-3)24(16-21)19-7-5-8-22(15-19)36-2/h5-13,15-17,23H,14,18H2,1-4H3,(H,32,34).
What are the key properties of 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide?
4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide has a molecular weight of 542.59 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 53261529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).