ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate

C22H24ClN3O6 — CID 46497617

IUPACethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate
SMILESCCCCOc1ccc(C(=O)N/C(=C\Nc2ccc([N+](=O)[O-])cc2Cl)C(=O)OCC)cc1
InChIInChI=1S/C22H24ClN3O6/c1-3-5-12-32-17-9-6-15(7-10-17)21(27)25-20(22(28)31-4-2)14-24-19-11-8-16(26(29)30)13-18(19)23/h6-11,13-14,24H,3-5,12H2,1-2H3,(H,25,27)/b20-14-
InChIKeyURHQDJAMTBSBQL-ZHZULCJRSA-N
MW461.90 g/mol
LogP4.67
Rot. Bonds11

About ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate

ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate (PubChem CID 46497617) has the molecular formula C22H24ClN3O6 and a molecular weight of 461.90 g/mol. Its IUPAC name is ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate
PubChem CID46497617
Molecular FormulaC22H24ClN3O6
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC Nameethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate
SMILESCCCCOc1ccc(C(=O)N/C(=C\Nc2ccc([N+](=O)[O-])cc2Cl)C(=O)OCC)cc1
InChIInChI=1S/C22H24ClN3O6/c1-3-5-12-32-17-9-6-15(7-10-17)21(27)25-20(22(28)31-4-2)14-24-19-11-8-16(26(29)30)13-18(19)23/h6-11,13-14,24H,3-5,12H2,1-2H3,(H,25,27)/b20-14-
InChIKeyURHQDJAMTBSBQL-ZHZULCJRSA-N
XLogP4.67
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate
CID 46497116
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 2909872
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone
CID 134105179
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
3,5-dichloro-N-(2-chloro-4-nitrophenyl)-4-ethoxybenzamide
CID 2977495
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
4-butoxy-N-(5-chloro-2-methyl-4-nitrophenyl)benzamide
CID 17102214
4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 18848350

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate (CID 46497617) is ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate is CCCCOc1ccc(C(=O)N/C(=C\Nc2ccc([N+](=O)[O-])cc2Cl)C(=O)OCC)cc1.
What is the InChIKey of ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate?
The InChIKey is URHQDJAMTBSBQL-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H24ClN3O6/c1-3-5-12-32-17-9-6-15(7-10-17)21(27)25-20(22(28)31-4-2)14-24-19-11-8-16(26(29)30)13-18(19)23/h6-11,13-14,24H,3-5,12H2,1-2H3,(H,25,27)/b20-14-.
What are the key properties of ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate?
ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate has a molecular weight of 461.90 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate is sourced from PubChem (CID 46497617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).