(4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate

C37H38N2O4 — CID 67489399

IUPAC(4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate
SMILESC=C(O)CCNC(=O)c1cccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C37H38N2O4/c1-27(40)23-24-38-36(41)33-13-8-14-34(25-33)39(26-28-15-17-31(18-16-28)29-9-4-2-5-10-29)37(42)43-35-21-19-32(20-22-35)30-11-6-3-7-12-30/h3,6-8,11-22,25,29,40H,1-2,4-5,9-10,23-24,26H2,(H,38,41)
InChIKeyTVSPXNVGLALZHW-UHFFFAOYSA-N
MW574.72 g/mol
LogP8.80
Rot. Bonds10

About (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate

(4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate (PubChem CID 67489399) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate.

Molecular Properties

Compound Name(4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate
PubChem CID67489399
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name(4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate
SMILESC=C(O)CCNC(=O)c1cccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C37H38N2O4/c1-27(40)23-24-38-36(41)33-13-8-14-34(25-33)39(26-28-15-17-31(18-16-28)29-9-4-2-5-10-29)37(42)43-35-21-19-32(20-22-35)30-11-6-3-7-12-30/h3,6-8,11-22,25,29,40H,1-2,4-5,9-10,23-24,26H2,(H,38,41)
InChIKeyTVSPXNVGLALZHW-UHFFFAOYSA-N
XLogP8.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate?
The IUPAC name of (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate (CID 67489399) is (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate.
What is the SMILES notation for (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate?
The canonical SMILES for (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate is C=C(O)CCNC(=O)c1cccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)Oc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate?
The InChIKey is TVSPXNVGLALZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-27(40)23-24-38-36(41)33-13-8-14-34(25-33)39(26-28-15-17-31(18-16-28)29-9-4-2-5-10-29)37(42)43-35-21-19-32(20-22-35)30-11-6-3-7-12-30/h3,6-8,11-22,25,29,40H,1-2,4-5,9-10,23-24,26H2,(H,38,41).
What are the key properties of (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate?
(4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate has a molecular weight of 574.72 g/mol, XLogP of 8.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate is sourced from PubChem (CID 67489399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).