1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol

C16H21ClO2 — CID 117450858

IUPAC1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol
SMILESCOc1c(Cl)cc2c(c1CC1(O)CC1)CCCCC2
InChIInChI=1S/C16H21ClO2/c1-19-15-13(10-16(18)7-8-16)12-6-4-2-3-5-11(12)9-14(15)17/h9,18H,2-8,10H2,1H3
InChIKeyXOYYEQFWRLXSJZ-UHFFFAOYSA-N
MW280.79 g/mol
LogP3.68
Rot. Bonds3

About 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol

1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol (PubChem CID 117450858) has the molecular formula C16H21ClO2 and a molecular weight of 280.79 g/mol. Its IUPAC name is 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol
PubChem CID117450858
Molecular FormulaC16H21ClO2
Molecular Weight280.79 g/mol
Exact Mass280.12
IUPAC Name1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol
SMILESCOc1c(Cl)cc2c(c1CC1(O)CC1)CCCCC2
InChIInChI=1S/C16H21ClO2/c1-19-15-13(10-16(18)7-8-16)12-6-4-2-3-5-11(12)9-14(15)17/h9,18H,2-8,10H2,1H3
InChIKeyXOYYEQFWRLXSJZ-UHFFFAOYSA-N
XLogP3.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol with MolForge

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Related Compounds

1-[(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]cyclopropan-1-ol
CID 117420830
3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid
CID 117454477
1-[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol
CID 117368497
5-chloro-2-[(1-hydroxycyclopropyl)methyl]-6-methoxy-3-methylphenol
CID 117358714
1-[(5-chloro-2-methoxy-3,6-dimethylphenyl)methyl]cyclopropan-1-ol
CID 117354228
1-[(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazine
CID 117475519
2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117425129
1-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)cyclopentan-1-amine
CID 117448992
[1-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)cyclopentyl]methanamine
CID 117474122
2-amino-2-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)ethanol
CID 117427965
1-[(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117429804
6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 171787802

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol?
The IUPAC name of 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol (CID 117450858) is 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol?
The canonical SMILES for 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol is COc1c(Cl)cc2c(c1CC1(O)CC1)CCCCC2.
What is the InChIKey of 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol?
The InChIKey is XOYYEQFWRLXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-19-15-13(10-16(18)7-8-16)12-6-4-2-3-5-11(12)9-14(15)17/h9,18H,2-8,10H2,1H3.
What are the key properties of 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol?
1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol has a molecular weight of 280.79 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol is sourced from PubChem (CID 117450858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).