4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide

C29H27NO6 — CID 57399318

IUPAC4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
SMILESCOc1cccc(Oc2ccc3cc(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)c1
InChIInChI=1S/C29H27NO6/c1-17(2)8-9-19-14-21(10-12-25(19)31)28(32)30-24-15-20-11-13-26(18(3)27(20)36-29(24)33)35-23-7-5-6-22(16-23)34-4/h5-8,10-16,31H,9H2,1-4H3,(H,30,32)
InChIKeyKZRCZNUDFAIESG-UHFFFAOYSA-N
MW485.54 g/mol
LogP6.37
Rot. Bonds7

About 4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide

4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide (PubChem CID 57399318) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
PubChem CID57399318
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
SMILESCOc1cccc(Oc2ccc3cc(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)c1
InChIInChI=1S/C29H27NO6/c1-17(2)8-9-19-14-21(10-12-25(19)31)28(32)30-24-15-20-11-13-26(18(3)27(20)36-29(24)33)35-23-7-5-6-22(16-23)34-4/h5-8,10-16,31H,9H2,1-4H3,(H,30,32)
InChIKeyKZRCZNUDFAIESG-UHFFFAOYSA-N
XLogP6.37
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of 4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide (CID 57399318) is 4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for 4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for 4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide is COc1cccc(Oc2ccc3cc(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)c1.
What is the InChIKey of 4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is KZRCZNUDFAIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6/c1-17(2)8-9-19-14-21(10-12-25(19)31)28(32)30-24-15-20-11-13-26(18(3)27(20)36-29(24)33)35-23-7-5-6-22(16-23)34-4/h5-8,10-16,31H,9H2,1-4H3,(H,30,32).
What are the key properties of 4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?
4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 485.54 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 57399318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).