N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

C28H28ClNO4 — CID 5044493

IUPACN-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C28H28ClNO4/c1-19(2)15-16-34-25-13-9-20(17-26(25)33-3)10-14-27(31)30-24-12-11-22(29)18-23(24)28(32)21-7-5-4-6-8-21/h4-14,17-19H,15-16H2,1-3H3,(H,30,31)
InChIKeyWJZRTFCVJUIXPE-UHFFFAOYSA-N
MW477.99 g/mol
LogP6.66
Rot. Bonds10

About N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 5044493) has the molecular formula C28H28ClNO4 and a molecular weight of 477.99 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
PubChem CID5044493
Molecular FormulaC28H28ClNO4
Molecular Weight477.99 g/mol
Exact Mass477.17
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C28H28ClNO4/c1-19(2)15-16-34-25-13-9-20(17-26(25)33-3)10-14-27(31)30-24-12-11-22(29)18-23(24)28(32)21-7-5-4-6-8-21/h4-14,17-19H,15-16H2,1-3H3,(H,30,31)
InChIKeyWJZRTFCVJUIXPE-UHFFFAOYSA-N
XLogP6.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 2788968
N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583304
2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
CID 4682883
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511
N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 3319250
N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4590678
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 3552258
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
N-(2-bromophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4283730
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 5044493) is N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OCCC(C)C.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The InChIKey is WJZRTFCVJUIXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO4/c1-19(2)15-16-34-25-13-9-20(17-26(25)33-3)10-14-27(31)30-24-12-11-22(29)18-23(24)28(32)21-7-5-4-6-8-21/h4-14,17-19H,15-16H2,1-3H3,(H,30,31).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 477.99 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 5044493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).