[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate

C27H22ClNO4 — CID 26916536

IUPAC[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)O[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C27H22ClNO4/c1-17-12-13-21(16-23(17)28)29-26(30)25(18-8-4-3-5-9-18)33-27(31)22-14-19-10-6-7-11-20(19)15-24(22)32-2/h3-16,25H,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyDFJNBTNNGMGVBF-VWLOTQADSA-N
MW459.93 g/mol
LogP6.35
Rot. Bonds6

About [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 26916536) has the molecular formula C27H22ClNO4 and a molecular weight of 459.93 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID26916536
Molecular FormulaC27H22ClNO4
Molecular Weight459.93 g/mol
Exact Mass459.12
IUPAC Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)O[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C27H22ClNO4/c1-17-12-13-21(16-23(17)28)29-26(30)25(18-8-4-3-5-9-18)33-27(31)22-14-19-10-6-7-11-20(19)15-24(22)32-2/h3-16,25H,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyDFJNBTNNGMGVBF-VWLOTQADSA-N
XLogP6.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 2396225
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 4783463
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7486928
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate (CID 26916536) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)O[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is DFJNBTNNGMGVBF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22ClNO4/c1-17-12-13-21(16-23(17)28)29-26(30)25(18-8-4-3-5-9-18)33-27(31)22-14-19-10-6-7-11-20(19)15-24(22)32-2/h3-16,25H,1-2H3,(H,29,30)/t25-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate?
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 459.93 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 26916536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).