cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate

C29H29NO4 — CID 19175163

IUPACcyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C29H29NO4/c31-28(20-13-22-11-18-26(19-12-22)33-21-23-7-3-1-4-8-23)30-25-16-14-24(15-17-25)29(32)34-27-9-5-2-6-10-27/h1,3-4,7-8,11-20,27H,2,5-6,9-10,21H2,(H,30,31)/b20-13+
InChIKeyFYUQPZVOCKUPQS-DEDYPNTBSA-N
MW455.55 g/mol
LogP6.41
Rot. Bonds8

About cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate

cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19175163) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19175163
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Namecyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C29H29NO4/c31-28(20-13-22-11-18-26(19-12-22)33-21-23-7-3-1-4-8-23)30-25-16-14-24(15-17-25)29(32)34-27-9-5-2-6-10-27/h1,3-4,7-8,11-20,27H,2,5-6,9-10,21H2,(H,30,31)/b20-13+
InChIKeyFYUQPZVOCKUPQS-DEDYPNTBSA-N
XLogP6.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.41
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

cyclohexyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17128702
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
cyclohexyl 4-[(2-phenylacetyl)amino]benzoate
CID 682571
methyl N-methyl-N-[4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate
CID 60578500
(E)-N-(3-amino-4-chlorophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 28867666
N-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]octanamide
CID 166451315
(E)-3-(4-phenylmethoxyphenyl)-N-piperidin-4-ylprop-2-enamide
CID 127217554
4-phenylmethoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6234109
3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
CID 4947645
N-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591319
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19175163) is cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccc(C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is FYUQPZVOCKUPQS-DEDYPNTBSA-N. The full InChI is InChI=1S/C29H29NO4/c31-28(20-13-22-11-18-26(19-12-22)33-21-23-7-3-1-4-8-23)30-25-16-14-24(15-17-25)29(32)34-27-9-5-2-6-10-27/h1,3-4,7-8,11-20,27H,2,5-6,9-10,21H2,(H,30,31)/b20-13+.
What are the key properties of cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 455.55 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19175163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).