[1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol

C17H21ClO2 — CID 175341325

IUPAC[1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol
SMILESCC1C(c2ccccc2)=CC=CC1(CO)OCCCCl
InChIInChI=1S/C17H21ClO2/c1-14-16(15-7-3-2-4-8-15)9-5-10-17(14,13-19)20-12-6-11-18/h2-5,7-10,14,19H,6,11-13H2,1H3
InChIKeyPQMZBHZKMJWDAI-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.65
Rot. Bonds6

About [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol

[1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol (PubChem CID 175341325) has the molecular formula C17H21ClO2 and a molecular weight of 292.81 g/mol. Its IUPAC name is [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

Compound Name[1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol
PubChem CID175341325
Molecular FormulaC17H21ClO2
Molecular Weight292.81 g/mol
Exact Mass292.12
IUPAC Name[1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol
SMILESCC1C(c2ccccc2)=CC=CC1(CO)OCCCCl
InChIInChI=1S/C17H21ClO2/c1-14-16(15-7-3-2-4-8-15)9-5-10-17(14,13-19)20-12-6-11-18/h2-5,7-10,14,19H,6,11-13H2,1H3
InChIKeyPQMZBHZKMJWDAI-UHFFFAOYSA-N
XLogP3.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 175341136
5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde
CID 175341447
5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde
CID 175341120
(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
CID 140998474
(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
CID 140970624
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride
CID 174538534
[6-(3-chloropropoxy)cyclohexen-1-yl]benzene
CID 53495596
1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine
CID 174700533
4-(6-chlorohexoxy)-2-methyl-1-phenylbenzene
CID 21281407
5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
CID 21281265
3-chloropropyl 2-methylbenzoate
CID 101290040

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol?
The IUPAC name of [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol (CID 175341325) is [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol.
What is the SMILES notation for [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol?
The canonical SMILES for [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol is CC1C(c2ccccc2)=CC=CC1(CO)OCCCCl.
What is the InChIKey of [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol?
The InChIKey is PQMZBHZKMJWDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO2/c1-14-16(15-7-3-2-4-8-15)9-5-10-17(14,13-19)20-12-6-11-18/h2-5,7-10,14,19H,6,11-13H2,1H3.
What are the key properties of [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol?
[1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 292.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 175341325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).