[4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

C35H40N2O6 — CID 154226575

IUPAC[4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N(C(=O)O)c2ccc(C=CCCOc3ccc(C=O)cc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C35H40N2O6/c1-35(2,3)43-33(39)36-28-15-17-29(18-16-28)37(34(40)41)32-21-14-25(23-31(32)27-10-5-4-6-11-27)9-7-8-22-42-30-19-12-26(24-38)13-20-30/h4-7,9-14,19-21,23-24,28-29H,8,15-18,22H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyRLAWKFLCDHRFQY-UHFFFAOYSA-N
MW584.71 g/mol
LogP7.97
Rot. Bonds10

About [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

[4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (PubChem CID 154226575) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
PubChem CID154226575
Molecular FormulaC35H40N2O6
Molecular Weight584.71 g/mol
Exact Mass584.29
IUPAC Name[4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N(C(=O)O)c2ccc(C=CCCOc3ccc(C=O)cc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C35H40N2O6/c1-35(2,3)43-33(39)36-28-15-17-29(18-16-28)37(34(40)41)32-21-14-25(23-31(32)27-10-5-4-6-11-27)9-7-8-22-42-30-19-12-26(24-38)13-20-30/h4-7,9-14,19-21,23-24,28-29H,8,15-18,22H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyRLAWKFLCDHRFQY-UHFFFAOYSA-N
XLogP7.97
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
CID 90239599
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
[4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid
CID 118513033
tert-butyl N-[4-[benzyl(1H-indene-2-carbonyl)amino]cyclohexyl]carbamate
CID 59201768
tert-butyl N-[3-(4-phenylphenyl)cyclohexyl]carbamate
CID 139378275
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
[4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate
CID 90240318
tert-butyl N-[4-[2-(2-trimethylsilylethoxymethoxy)anilino]cyclohexyl]carbamate
CID 164539784
tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
CID 170491480
tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 131741107
tert-butyl N-[4-(9H-fluoren-2-yl)but-3-enyl]carbamate
CID 170491424

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (CID 154226575) is [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is CC(C)(C)OC(=O)NC1CCC(N(C(=O)O)c2ccc(C=CCCOc3ccc(C=O)cc3)cc2-c2ccccc2)CC1.
What is the InChIKey of [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The InChIKey is RLAWKFLCDHRFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O6/c1-35(2,3)43-33(39)36-28-15-17-29(18-16-28)37(34(40)41)32-21-14-25(23-31(32)27-10-5-4-6-11-27)9-7-8-22-42-30-19-12-26(24-38)13-20-30/h4-7,9-14,19-21,23-24,28-29H,8,15-18,22H2,1-3H3,(H,36,39)(H,40,41).
What are the key properties of [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
[4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid has a molecular weight of 584.71 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 154226575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).