N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C28H28ClNO4 — CID 2788968

IUPACN-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C28H28ClNO4/c1-3-4-8-17-34-25-15-11-20(18-26(25)33-2)12-16-27(31)30-24-14-13-22(29)19-23(24)28(32)21-9-6-5-7-10-21/h5-7,9-16,18-19H,3-4,8,17H2,1-2H3,(H,30,31)
InChIKeySPDFROLTLDCFMM-UHFFFAOYSA-N
MW477.99 g/mol
LogP6.80
Rot. Bonds11

About N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 2788968) 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-pentoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
PubChem CID2788968
Molecular FormulaC28H28ClNO4
Molecular Weight477.99 g/mol
Exact Mass477.17
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C28H28ClNO4/c1-3-4-8-17-34-25-15-11-20(18-26(25)33-2)12-16-27(31)30-24-14-13-22(29)19-23(24)28(32)21-9-6-5-7-10-21/h5-7,9-16,18-19H,3-4,8,17H2,1-2H3,(H,30,31)
InChIKeySPDFROLTLDCFMM-UHFFFAOYSA-N
XLogP6.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 5044493
N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583304
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 53267301
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 3271455
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 2788968) is N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(C=CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The InChIKey is SPDFROLTLDCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO4/c1-3-4-8-17-34-25-15-11-20(18-26(25)33-2)12-16-27(31)30-24-14-13-22(29)19-23(24)28(32)21-9-6-5-7-10-21/h5-7,9-16,18-19H,3-4,8,17H2,1-2H3,(H,30,31).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 477.99 g/mol, XLogP of 6.80, 11 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-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2788968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).