1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate

C34H31ClN2O7 — CID 22480515

IUPAC1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate
SMILESCc1ccccc1C(=O)c1ccc(Nc2ccccc2NC(=O)OC(C)OC(=O)CCC(=O)OCc2ccccc2)cc1Cl
InChIInChI=1S/C34H31ClN2O7/c1-22-10-6-7-13-26(22)33(40)27-17-16-25(20-28(27)35)36-29-14-8-9-15-30(29)37-34(41)44-23(2)43-32(39)19-18-31(38)42-21-24-11-4-3-5-12-24/h3-17,20,23,36H,18-19,21H2,1-2H3,(H,37,41)
InChIKeyKSHAHOXYEICJSX-UHFFFAOYSA-N
MW615.08 g/mol
LogP7.58
Rot. Bonds12

About 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate

1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate (PubChem CID 22480515) has the molecular formula C34H31ClN2O7 and a molecular weight of 615.08 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate
PubChem CID22480515
Molecular FormulaC34H31ClN2O7
Molecular Weight615.08 g/mol
Exact Mass614.18
IUPAC Name1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate
SMILESCc1ccccc1C(=O)c1ccc(Nc2ccccc2NC(=O)OC(C)OC(=O)CCC(=O)OCc2ccccc2)cc1Cl
InChIInChI=1S/C34H31ClN2O7/c1-22-10-6-7-13-26(22)33(40)27-17-16-25(20-28(27)35)36-29-14-8-9-15-30(29)37-34(41)44-23(2)43-32(39)19-18-31(38)42-21-24-11-4-3-5-12-24/h3-17,20,23,36H,18-19,21H2,1-2H3,(H,37,41)
InChIKeyKSHAHOXYEICJSX-UHFFFAOYSA-N
XLogP7.58
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 10294143
[2-chloro-4-[2-[2-(2-hydroxyethoxy)ethoxymethyl]anilino]phenyl]-(2-methylphenyl)methanone
CID 10203602
4-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]imino-4-ethoxy-2-(2-methoxyethoxy)butanoic acid
CID 174474099
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
[2-chloro-4-(3-phenylanilino)phenyl]-(2-methylphenyl)methanone
CID 10111445
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate
CID 10230936
methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate
CID 90729834
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486
[4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 158598925

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate?
The IUPAC name of 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate (CID 22480515) is 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate is Cc1ccccc1C(=O)c1ccc(Nc2ccccc2NC(=O)OC(C)OC(=O)CCC(=O)OCc2ccccc2)cc1Cl.
What is the InChIKey of 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate?
The InChIKey is KSHAHOXYEICJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O7/c1-22-10-6-7-13-26(22)33(40)27-17-16-25(20-28(27)35)36-29-14-8-9-15-30(29)37-34(41)44-23(2)43-32(39)19-18-31(38)42-21-24-11-4-3-5-12-24/h3-17,20,23,36H,18-19,21H2,1-2H3,(H,37,41).
What are the key properties of 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate?
1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate has a molecular weight of 615.08 g/mol, XLogP of 7.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate is sourced from PubChem (CID 22480515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).