(1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

C26H29ClO2 — CID 90344452

IUPAC(1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESCc1ccc(C=C(CCCC2=CC[C@](O)(CO)C=C2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C26H29ClO2/c1-19-9-10-22(15-20(19)2)16-23(24-7-4-8-25(27)17-24)6-3-5-21-11-13-26(29,18-28)14-12-21/h4,7-13,15-17,28-29H,3,5-6,14,18H2,1-2H3/t26-/m0/s1
InChIKeyHCJZZGQUSKVGTR-SANMLTNESA-N
MW408.97 g/mol
LogP6.28
Rot. Bonds7

About (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

(1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 90344452) has the molecular formula C26H29ClO2 and a molecular weight of 408.97 g/mol. Its IUPAC name is (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
PubChem CID90344452
Molecular FormulaC26H29ClO2
Molecular Weight408.97 g/mol
Exact Mass408.19
IUPAC Name(1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESCc1ccc(C=C(CCCC2=CC[C@](O)(CO)C=C2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C26H29ClO2/c1-19-9-10-22(15-20(19)2)16-23(24-7-4-8-25(27)17-24)6-3-5-21-11-13-26(29,18-28)14-12-21/h4,7-13,15-17,28-29H,3,5-6,14,18H2,1-2H3/t26-/m0/s1
InChIKeyHCJZZGQUSKVGTR-SANMLTNESA-N
XLogP6.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (CID 90344452) is (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol is Cc1ccc(C=C(CCCC2=CC[C@](O)(CO)C=C2)c2cccc(Cl)c2)cc1C.
What is the InChIKey of (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is HCJZZGQUSKVGTR-SANMLTNESA-N. The full InChI is InChI=1S/C26H29ClO2/c1-19-9-10-22(15-20(19)2)16-23(24-7-4-8-25(27)17-24)6-3-5-21-11-13-26(29,18-28)14-12-21/h4,7-13,15-17,28-29H,3,5-6,14,18H2,1-2H3/t26-/m0/s1.
What are the key properties of (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
(1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 408.97 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]-1-(hydroxymethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 90344452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).