4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid

C29H31ClN2O6 — CID 174474099

IUPAC4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid
SMILESCCO/C(CC(OCCOC)C(=O)O)=N/c1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1
InChIInChI=1S/C29H31ClN2O6/c1-4-37-27(18-26(29(34)35)38-16-15-36-3)32-25-12-8-7-11-24(25)31-20-13-14-22(23(30)17-20)28(33)21-10-6-5-9-19(21)2/h5-14,17,26,31H,4,15-16,18H2,1-3H3,(H,34,35)/b32-27+
InChIKeyPVDLAJIIKWDSSM-QVAGMWBUSA-N
MW539.03 g/mol
LogP6.20
Rot. Bonds13

About 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid

4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid (PubChem CID 174474099) has the molecular formula C29H31ClN2O6 and a molecular weight of 539.03 g/mol. Its IUPAC name is 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid.

Molecular Properties

Compound Name4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid
PubChem CID174474099
Molecular FormulaC29H31ClN2O6
Molecular Weight539.03 g/mol
Exact Mass538.19
IUPAC Name4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid
SMILESCCO/C(CC(OCCOC)C(=O)O)=N/c1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1
InChIInChI=1S/C29H31ClN2O6/c1-4-37-27(18-26(29(34)35)38-16-15-36-3)32-25-12-8-7-11-24(25)31-20-13-14-22(23(30)17-20)28(33)21-10-6-5-9-19(21)2/h5-14,17,26,31H,4,15-16,18H2,1-3H3,(H,34,35)/b32-27+
InChIKeyPVDLAJIIKWDSSM-QVAGMWBUSA-N
XLogP6.20
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711
[2-chloro-4-[2-(1-hydroxypropoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174459
[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid
CID 22174552
1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea
CID 12992830
[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 10294143
ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate
CID 87790844
[2-chloro-4-(3-phenylanilino)phenyl]-(2-methylphenyl)methanone
CID 10111445
1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate
CID 22480515
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
[2-chloro-4-[2-[2-(2-hydroxyethoxy)ethoxymethyl]anilino]phenyl]-(2-methylphenyl)methanone
CID 10203602
methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate
CID 90729834

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid?
The IUPAC name of 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid (CID 174474099) is 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid.
What is the SMILES notation for 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid?
The canonical SMILES for 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid is CCO/C(CC(OCCOC)C(=O)O)=N/c1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1.
What is the InChIKey of 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid?
The InChIKey is PVDLAJIIKWDSSM-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H31ClN2O6/c1-4-37-27(18-26(29(34)35)38-16-15-36-3)32-25-12-8-7-11-24(25)31-20-13-14-22(23(30)17-20)28(33)21-10-6-5-9-19(21)2/h5-14,17,26,31H,4,15-16,18H2,1-3H3,(H,34,35)/b32-27+.
What are the key properties of 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid?
4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid has a molecular weight of 539.03 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid is sourced from PubChem (CID 174474099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).