(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid

C35H36ClN3O4 — CID 54582066

IUPAC(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(-c2ccc(OCc3cc(C(=O)N(C)C)ccc3-c3ccc(Cl)cc3)cc2)n(C2CCCCC2)n1)C(=O)O
InChIInChI=1S/C35H36ClN3O4/c1-23(35(41)42)19-29-21-33(39(37-29)30-7-5-4-6-8-30)25-11-16-31(17-12-25)43-22-27-20-26(34(40)38(2)3)13-18-32(27)24-9-14-28(36)15-10-24/h9-21,30H,4-8,22H2,1-3H3,(H,41,42)/b23-19+
InChIKeyUYPNYUGMPOPTMM-FCDQGJHFSA-N
MW598.14 g/mol
LogP8.14
Rot. Bonds9

About (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid

(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid (PubChem CID 54582066) has the molecular formula C35H36ClN3O4 and a molecular weight of 598.14 g/mol. Its IUPAC name is (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid
PubChem CID54582066
Molecular FormulaC35H36ClN3O4
Molecular Weight598.14 g/mol
Exact Mass597.24
IUPAC Name(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(-c2ccc(OCc3cc(C(=O)N(C)C)ccc3-c3ccc(Cl)cc3)cc2)n(C2CCCCC2)n1)C(=O)O
InChIInChI=1S/C35H36ClN3O4/c1-23(35(41)42)19-29-21-33(39(37-29)30-7-5-4-6-8-30)25-11-16-31(17-12-25)43-22-27-20-26(34(40)38(2)3)13-18-32(27)24-9-14-28(36)15-10-24/h9-21,30H,4-8,22H2,1-3H3,(H,41,42)/b23-19+
InChIKeyUYPNYUGMPOPTMM-FCDQGJHFSA-N
XLogP8.14
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid (CID 54582066) is (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(-c2ccc(OCc3cc(C(=O)N(C)C)ccc3-c3ccc(Cl)cc3)cc2)n(C2CCCCC2)n1)C(=O)O.
What is the InChIKey of (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid?
The InChIKey is UYPNYUGMPOPTMM-FCDQGJHFSA-N. The full InChI is InChI=1S/C35H36ClN3O4/c1-23(35(41)42)19-29-21-33(39(37-29)30-7-5-4-6-8-30)25-11-16-31(17-12-25)43-22-27-20-26(34(40)38(2)3)13-18-32(27)24-9-14-28(36)15-10-24/h9-21,30H,4-8,22H2,1-3H3,(H,41,42)/b23-19+.
What are the key properties of (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid?
(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid has a molecular weight of 598.14 g/mol, XLogP of 8.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 54582066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).