[4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate

C34H33NO5 — CID 58611854

IUPAC[4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(/C(=N\OCc2ccccc2)OCc2ccccc2)cc1)C1(c2ccc(O)cc2)CCCCC1
InChIInChI=1S/C34H33NO5/c36-30-18-16-29(17-19-30)34(22-8-3-9-23-34)33(37)40-31-20-14-28(15-21-31)32(38-24-26-10-4-1-5-11-26)35-39-25-27-12-6-2-7-13-27/h1-2,4-7,10-21,36H,3,8-9,22-25H2/b35-32+
InChIKeyPRRQYSXJTDPHHK-LVYIWIAJSA-N
MW535.64 g/mol
LogP7.29
Rot. Bonds9

About [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate

[4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate (PubChem CID 58611854) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate
PubChem CID58611854
Molecular FormulaC34H33NO5
Molecular Weight535.64 g/mol
Exact Mass535.24
IUPAC Name[4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(/C(=N\OCc2ccccc2)OCc2ccccc2)cc1)C1(c2ccc(O)cc2)CCCCC1
InChIInChI=1S/C34H33NO5/c36-30-18-16-29(17-19-30)34(22-8-3-9-23-34)33(37)40-31-20-14-28(15-21-31)32(38-24-26-10-4-1-5-11-26)35-39-25-27-12-6-2-7-13-27/h1-2,4-7,10-21,36H,3,8-9,22-25H2/b35-32+
InChIKeyPRRQYSXJTDPHHK-LVYIWIAJSA-N
XLogP7.29
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

potassium;4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoic acid;hydride;potassiopotassium
CID 172953776
(4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate
CID 87731590
benzyl 1-[4-(fluoromethoxy)phenyl]cyclopentane-1-carboxylate
CID 142504088
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
methyl 4-(1-phenylcyclobutanecarbonyl)oxybenzoate
CID 9244181
benzyl 4-hydroxy-N-penta-2,4-dienoxybenzenecarboximidate
CID 136659029
phenyl 1-aminocyclopentane-1-carboxylate
CID 45089706
phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate
CID 90708374
methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate
CID 10046348
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene
CID 142925516
benzyl 4-(4-phenylphenyl)piperidine-4-carboxylate
CID 52949668

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate (CID 58611854) is [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate is O=C(Oc1ccc(/C(=N\OCc2ccccc2)OCc2ccccc2)cc1)C1(c2ccc(O)cc2)CCCCC1.
What is the InChIKey of [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is PRRQYSXJTDPHHK-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H33NO5/c36-30-18-16-29(17-19-30)34(22-8-3-9-23-34)33(37)40-31-20-14-28(15-21-31)32(38-24-26-10-4-1-5-11-26)35-39-25-27-12-6-2-7-13-27/h1-2,4-7,10-21,36H,3,8-9,22-25H2/b35-32+.
What are the key properties of [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate?
[4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58611854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).