ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate

C18H15ClN2O5 — CID 27054354

IUPACethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN2O5/c1-2-26-17(22)10-5-12-3-7-14(8-4-12)20-18(23)15-9-6-13(19)11-16(15)21(24)25/h3-11H,2H2,1H3,(H,20,23)/b10-5+
InChIKeyNWJSOOFSXVDNFK-BJMVGYQFSA-N
MW374.78 g/mol
LogP4.08
Rot. Bonds6

About ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate (PubChem CID 27054354) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
PubChem CID27054354
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Nameethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN2O5/c1-2-26-17(22)10-5-12-3-7-14(8-4-12)20-18(23)15-9-6-13(19)11-16(15)21(24)25/h3-11H,2H2,1H3,(H,20,23)/b10-5+
InChIKeyNWJSOOFSXVDNFK-BJMVGYQFSA-N
XLogP4.08
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[(2,4-dichlorobenzoyl)amino]phenyl]prop-2-enoate
CID 27054357
ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
CID 6119297
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-nitrobenzamide
CID 38327882
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662
ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate
CID 46401688
4-chloro-2-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 19173715
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 33168693
ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate
CID 27902482
4-chloro-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzamide
CID 9405128

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate (CID 27054354) is ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate?
The InChIKey is NWJSOOFSXVDNFK-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-2-26-17(22)10-5-12-3-7-14(8-4-12)20-18(23)15-9-6-13(19)11-16(15)21(24)25/h3-11H,2H2,1H3,(H,20,23)/b10-5+.
What are the key properties of ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate has a molecular weight of 374.78 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 27054354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).