2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate

C31H33ClN2O5 — CID 10230936

IUPAC2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate
SMILESCC(=O)OCCN(C/C=C/c1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1)CCOC(C)=O
InChIInChI=1S/C31H33ClN2O5/c1-22-9-4-6-12-27(22)31(37)28-15-14-26(21-29(28)32)33-30-13-7-5-10-25(30)11-8-16-34(17-19-38-23(2)35)18-20-39-24(3)36/h4-15,21,33H,16-20H2,1-3H3/b11-8+
InChIKeyKFKXIYKEYLVBBL-DHZHZOJOSA-N
MW549.07 g/mol
LogP6.06
Rot. Bonds13

About 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate

2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate (PubChem CID 10230936) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate
PubChem CID10230936
Molecular FormulaC31H33ClN2O5
Molecular Weight549.07 g/mol
Exact Mass548.21
IUPAC Name2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate
SMILESCC(=O)OCCN(C/C=C/c1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1)CCOC(C)=O
InChIInChI=1S/C31H33ClN2O5/c1-22-9-4-6-12-27(22)31(37)28-15-14-26(21-29(28)32)33-30-13-7-5-10-25(30)11-8-16-34(17-19-38-23(2)35)18-20-39-24(3)36/h4-15,21,33H,16-20H2,1-3H3/b11-8+
InChIKeyKFKXIYKEYLVBBL-DHZHZOJOSA-N
XLogP6.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate with MolForge

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Related Compounds

2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid
CID 22174552
methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate
CID 90729834
ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711
[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 10294143
[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
[2-chloro-4-[2-[2-(2-hydroxyethoxy)ethoxymethyl]anilino]phenyl]-(2-methylphenyl)methanone
CID 10203602
[2-chloro-4-[2-(1-hydroxypropoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174459
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea
CID 12992830
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486
[2-chloro-4-(3-phenylanilino)phenyl]-(2-methylphenyl)methanone
CID 10111445

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate?
The IUPAC name of 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate (CID 10230936) is 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate.
What is the SMILES notation for 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate?
The canonical SMILES for 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate is CC(=O)OCCN(C/C=C/c1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1)CCOC(C)=O.
What is the InChIKey of 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate?
The InChIKey is KFKXIYKEYLVBBL-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-22-9-4-6-12-27(22)31(37)28-15-14-26(21-29(28)32)33-30-13-7-5-10-25(30)11-8-16-34(17-19-38-23(2)35)18-20-39-24(3)36/h4-15,21,33H,16-20H2,1-3H3/b11-8+.
What are the key properties of 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate?
2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate has a molecular weight of 549.07 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate is sourced from PubChem (CID 10230936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).