3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one

C27H24N2O6 — CID 54710538

IUPAC3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCOc1ccc(NC(CC(=O)c2c(O)c3ccccc3n(C)c2=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H24N2O6/c1-29-21-6-4-3-5-19(21)26(31)25(27(29)32)22(30)14-20(28-17-8-10-18(33-2)11-9-17)16-7-12-23-24(13-16)35-15-34-23/h3-13,20,28,31H,14-15H2,1-2H3
InChIKeySKVKBFZXAYHIKE-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.41
Rot. Bonds7

About 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one

3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54710538) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54710538
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCOc1ccc(NC(CC(=O)c2c(O)c3ccccc3n(C)c2=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H24N2O6/c1-29-21-6-4-3-5-19(21)26(31)25(27(29)32)22(30)14-20(28-17-8-10-18(33-2)11-9-17)16-7-12-23-24(13-16)35-15-34-23/h3-13,20,28,31H,14-15H2,1-2H3
InChIKeySKVKBFZXAYHIKE-UHFFFAOYSA-N
XLogP4.41
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693977
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163159733
3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747515
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54740664
3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54716445
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
3-[3-(furan-2-yl)-3-[4-[hydroxy(oxido)amino]anilino]propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 163141526
4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one
CID 54693990
4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163141527
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one
CID 54697106

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54710538) is 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one is COc1ccc(NC(CC(=O)c2c(O)c3ccccc3n(C)c2=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is SKVKBFZXAYHIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-29-21-6-4-3-5-19(21)26(31)25(27(29)32)22(30)14-20(28-17-8-10-18(33-2)11-9-17)16-7-12-23-24(13-16)35-15-34-23/h3-13,20,28,31H,14-15H2,1-2H3.
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 472.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54710538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).