2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

C14H19ClO2 — CID 117390166

IUPAC2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESOCCCc1c(O)c(Cl)cc2c1CCCCC2
InChIInChI=1S/C14H19ClO2/c15-13-9-10-5-2-1-3-6-11(10)12(14(13)17)7-4-8-16/h9,16-17H,1-8H2
InChIKeyKGDQYOYRXQRYPC-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.24
Rot. Bonds3

About 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 117390166) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID117390166
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESOCCCc1c(O)c(Cl)cc2c1CCCCC2
InChIInChI=1S/C14H19ClO2/c15-13-9-10-5-2-1-3-6-11(10)12(14(13)17)7-4-8-16/h9,16-17H,1-8H2
InChIKeyKGDQYOYRXQRYPC-UHFFFAOYSA-N
XLogP3.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 117390166) is 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is OCCCc1c(O)c(Cl)cc2c1CCCCC2.
What is the InChIKey of 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is KGDQYOYRXQRYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c15-13-9-10-5-2-1-3-6-11(10)12(14(13)17)7-4-8-16/h9,16-17H,1-8H2.
What are the key properties of 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 254.76 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 117390166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).