[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate

C27H23NO4 — CID 3600454

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C27H23NO4/c1-18-15-16-24(31-2)23(17-18)28-26(29)25(20-10-4-3-5-11-20)32-27(30)22-14-8-12-19-9-6-7-13-21(19)22/h3-17,25H,1-2H3,(H,28,29)
InChIKeyDDXMKNOPFYDXSY-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.69
Rot. Bonds6

About [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate (PubChem CID 3600454) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
PubChem CID3600454
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C27H23NO4/c1-18-15-16-24(31-2)23(17-18)28-26(29)25(20-10-4-3-5-11-20)32-27(30)22-14-8-12-19-9-6-7-13-21(19)22/h3-17,25H,1-2H3,(H,28,29)
InChIKeyDDXMKNOPFYDXSY-UHFFFAOYSA-N
XLogP5.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methylbenzoyl)benzoate
CID 3518860
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 4803801
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,4-difluorobenzoate
CID 4853977
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23794735
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 8015324
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502430
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1H-indazole-3-carboxylate
CID 7649472
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791749
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
CID 42978003

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate (CID 3600454) is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate is COc1ccc(C)cc1NC(=O)C(OC(=O)c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate?
The InChIKey is DDXMKNOPFYDXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-18-15-16-24(31-2)23(17-18)28-26(29)25(20-10-4-3-5-11-20)32-27(30)22-14-8-12-19-9-6-7-13-21(19)22/h3-17,25H,1-2H3,(H,28,29).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 3600454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).