N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C30H29NO9 — CID 53259052

IUPACN-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5OCC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C30H29NO9/c1-16-24(39-30-26(33)23(32)11-12-38-30)9-7-18-15-22(29(35)40-27(16)18)31-28(34)19-8-10-25(37-3)21(14-19)17-5-4-6-20(13-17)36-2/h4-10,13-15,23,26,30,32-33H,11-12H2,1-3H3,(H,31,34)/t23-,26-,30-/m1/s1
InChIKeyVFIRMHUPHABFJM-XUQXIDOOSA-N
MW547.56 g/mol
LogP3.88
Rot. Bonds7

About N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 53259052) has the molecular formula C30H29NO9 and a molecular weight of 547.56 g/mol. Its IUPAC name is N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID53259052
Molecular FormulaC30H29NO9
Molecular Weight547.56 g/mol
Exact Mass547.18
IUPAC NameN-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5OCC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C30H29NO9/c1-16-24(39-30-26(33)23(32)11-12-38-30)9-7-18-15-22(29(35)40-27(16)18)31-28(34)19-8-10-25(37-3)21(14-19)17-5-4-6-20(13-17)36-2/h4-10,13-15,23,26,30,32-33H,11-12H2,1-3H3,(H,31,34)/t23-,26-,30-/m1/s1
InChIKeyVFIRMHUPHABFJM-XUQXIDOOSA-N
XLogP3.88
TPSA136.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260253
N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56666582
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 56680135
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
CID 53260417
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide
CID 53259596
N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53261368
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 56680247
N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260898
N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56659659
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate
CID 53260418
4-methoxy-N-[6-methoxy-8-methyl-7-(5-methylcyclohex-2-en-1-yl)oxy-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
CID 53260571
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 53260574

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 53259052) is N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5OCC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1.
What is the InChIKey of N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is VFIRMHUPHABFJM-XUQXIDOOSA-N. The full InChI is InChI=1S/C30H29NO9/c1-16-24(39-30-26(33)23(32)11-12-38-30)9-7-18-15-22(29(35)40-27(16)18)31-28(34)19-8-10-25(37-3)21(14-19)17-5-4-6-20(13-17)36-2/h4-10,13-15,23,26,30,32-33H,11-12H2,1-3H3,(H,31,34)/t23-,26-,30-/m1/s1.
What are the key properties of N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 547.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 53259052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).