(E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol

C21H25ClO2 — CID 58329061

IUPAC(E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol
SMILESCc1ccc(OCC(O)CCC/C=C/c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C21H25ClO2/c1-16-8-11-20(12-9-16)24-15-19(23)7-5-3-4-6-18-10-13-21(22)17(2)14-18/h4,6,8-14,19,23H,3,5,7,15H2,1-2H3/b6-4+
InChIKeyRXPGJLCLHATVRF-GQCTYLIASA-N
MW344.88 g/mol
LogP5.58
Rot. Bonds8

About (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol

(E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol (PubChem CID 58329061) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol
PubChem CID58329061
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Name(E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol
SMILESCc1ccc(OCC(O)CCC/C=C/c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C21H25ClO2/c1-16-8-11-20(12-9-16)24-15-19(23)7-5-3-4-6-18-10-13-21(22)17(2)14-18/h4,6,8-14,19,23H,3,5,7,15H2,1-2H3/b6-4+
InChIKeyRXPGJLCLHATVRF-GQCTYLIASA-N
XLogP5.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.88
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol?
The IUPAC name of (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol (CID 58329061) is (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol.
What is the SMILES notation for (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol?
The canonical SMILES for (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol is Cc1ccc(OCC(O)CCC/C=C/c2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol?
The InChIKey is RXPGJLCLHATVRF-GQCTYLIASA-N. The full InChI is InChI=1S/C21H25ClO2/c1-16-8-11-20(12-9-16)24-15-19(23)7-5-3-4-6-18-10-13-21(22)17(2)14-18/h4,6,8-14,19,23H,3,5,7,15H2,1-2H3/b6-4+.
What are the key properties of (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol?
(E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol has a molecular weight of 344.88 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(4-chloro-3-methylphenyl)-1-(4-methylphenoxy)hept-6-en-2-ol is sourced from PubChem (CID 58329061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).