3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid

C32H32N2O4 — CID 10006480

IUPAC3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid
SMILESCc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)NC3(c4ccc5ccccc5c4)CCOCC3)c2)c1
InChIInChI=1S/C32H32N2O4/c1-22-5-4-8-27(19-22)33-28-13-10-24(11-14-30(35)36)29(21-28)31(37)34-32(15-17-38-18-16-32)26-12-9-23-6-2-3-7-25(23)20-26/h2-10,12-13,19-21,33H,11,14-18H2,1H3,(H,34,37)(H,35,36)
InChIKeyDDOIAPZVPQKKAT-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.34
Rot. Bonds8

About 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid

3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid (PubChem CID 10006480) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid
PubChem CID10006480
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid
SMILESCc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)NC3(c4ccc5ccccc5c4)CCOCC3)c2)c1
InChIInChI=1S/C32H32N2O4/c1-22-5-4-8-27(19-22)33-28-13-10-24(11-14-30(35)36)29(21-28)31(37)34-32(15-17-38-18-16-32)26-12-9-23-6-2-3-7-25(23)20-26/h2-10,12-13,19-21,33H,11,14-18H2,1H3,(H,34,37)(H,35,36)
InChIKeyDDOIAPZVPQKKAT-UHFFFAOYSA-N
XLogP6.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid
CID 23016929
3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid
CID 23016936
3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid
CID 10482038
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
CID 11756889
3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid
CID 146133270
5-(3-acetamidoanilino)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide
CID 174193131
5-(3-aminoanilino)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide
CID 174193130
N-[4-(hydroxymethyl)oxan-4-yl]naphthalene-2-carboxamide
CID 103954237
N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide
CID 175574114
3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid
CID 84609790
3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid
CID 23090084
N-[4-(3-fluorophenyl)oxan-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 71993748

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid (CID 10006480) is 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid is Cc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)NC3(c4ccc5ccccc5c4)CCOCC3)c2)c1.
What is the InChIKey of 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid?
The InChIKey is DDOIAPZVPQKKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-22-5-4-8-27(19-22)33-28-13-10-24(11-14-30(35)36)29(21-28)31(37)34-32(15-17-38-18-16-32)26-12-9-23-6-2-3-7-25(23)20-26/h2-10,12-13,19-21,33H,11,14-18H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid?
3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid has a molecular weight of 508.62 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylanilino)-2-[(4-naphthalen-2-yloxan-4-yl)carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 10006480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).