N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide

C28H27ClN2O4 — CID 2252769

IUPACN-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
SMILESCC(=O)c1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C28H27ClN2O4/c1-18(2)17-35-25-14-8-22(9-15-25)27(33)31-26(16-20-4-10-23(29)11-5-20)28(34)30-24-12-6-21(7-13-24)19(3)32/h4-16,18H,17H2,1-3H3,(H,30,34)(H,31,33)/b26-16+
InChIKeyRLQBCJLJWBBZRD-WGOQTCKBSA-N
MW490.99 g/mol
LogP5.99
Rot. Bonds9

About N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide

N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (PubChem CID 2252769) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
PubChem CID2252769
Molecular FormulaC28H27ClN2O4
Molecular Weight490.99 g/mol
Exact Mass490.17
IUPAC NameN-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
SMILESCC(=O)c1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C28H27ClN2O4/c1-18(2)17-35-25-14-8-22(9-15-25)27(33)31-26(16-20-4-10-23(29)11-5-20)28(34)30-24-12-6-21(7-13-24)19(3)32/h4-16,18H,17H2,1-3H3,(H,30,34)(H,31,33)/b26-16+
InChIKeyRLQBCJLJWBBZRD-WGOQTCKBSA-N
XLogP5.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6371335
N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1337441
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1118010
2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 3807557
N-[(Z)-3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 7380816
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N-[1-(4-chlorophenyl)ethylideneamino]-4-(2-methylpropoxy)benzamide
CID 4930013
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187346
N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812067
N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6385443

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (CID 2252769) is N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is CC(=O)c1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
The InChIKey is RLQBCJLJWBBZRD-WGOQTCKBSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-18(2)17-35-25-14-8-22(9-15-25)27(33)31-26(16-20-4-10-23(29)11-5-20)28(34)30-24-12-6-21(7-13-24)19(3)32/h4-16,18H,17H2,1-3H3,(H,30,34)(H,31,33)/b26-16+.
What are the key properties of N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide has a molecular weight of 490.99 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 2252769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).