(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

C27H23NO7 — CID 124891595

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C27H23NO7/c1-32-18-9-6-16(7-10-18)14-28-24(29)13-20(17-8-11-22-23(12-17)34-15-33-22)25-26(30)19-4-2-3-5-21(19)35-27(25)31/h2-12,20,30H,13-15H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyWEKWKDYKDNEUQZ-FQEVSTJZSA-N
MW473.48 g/mol
LogP4.07
Rot. Bonds7

About (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 124891595) has the molecular formula C27H23NO7 and a molecular weight of 473.48 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID124891595
Molecular FormulaC27H23NO7
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C27H23NO7/c1-32-18-9-6-16(7-10-18)14-28-24(29)13-20(17-8-11-22-23(12-17)34-15-33-22)25-26(30)19-4-2-3-5-21(19)35-27(25)31/h2-12,20,30H,13-15H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyWEKWKDYKDNEUQZ-FQEVSTJZSA-N
XLogP4.07
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891079
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 124891148
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124890969
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 91973526
N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973523
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124890876
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709119
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891255
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891434

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide (CID 124891595) is (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is WEKWKDYKDNEUQZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23NO7/c1-32-18-9-6-16(7-10-18)14-28-24(29)13-20(17-8-11-22-23(12-17)34-15-33-22)25-26(30)19-4-2-3-5-21(19)35-27(25)31/h2-12,20,30H,13-15H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 473.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 124891595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).