(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone

C17H15ClO3 — CID 105094079

IUPAC(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)C1OCCc2ccccc21
InChIInChI=1S/C17H15ClO3/c1-20-15-7-6-12(18)10-14(15)16(19)17-13-5-3-2-4-11(13)8-9-21-17/h2-7,10,17H,8-9H2,1H3
InChIKeyLMJQKMSJEIXPFO-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.85
Rot. Bonds3

About (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone

(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone (PubChem CID 105094079) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
PubChem CID105094079
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)C1OCCc2ccccc21
InChIInChI=1S/C17H15ClO3/c1-20-15-7-6-12(18)10-14(15)16(19)17-13-5-3-2-4-11(13)8-9-21-17/h2-7,10,17H,8-9H2,1H3
InChIKeyLMJQKMSJEIXPFO-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
CID 105098967
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
CID 105093543
methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate
CID 132602979
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 45124852
(5-chloro-2-methoxyphenyl)-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methanone
CID 115783739
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 5-chloro-2-methoxybenzoate
CID 2512300
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 4874832
1-(5-chloro-2-methoxyphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one
CID 58838303
(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 107361599

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone (CID 105094079) is (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone is COc1ccc(Cl)cc1C(=O)C1OCCc2ccccc21.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The InChIKey is LMJQKMSJEIXPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-20-15-7-6-12(18)10-14(15)16(19)17-13-5-3-2-4-11(13)8-9-21-17/h2-7,10,17H,8-9H2,1H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone has a molecular weight of 302.76 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone is sourced from PubChem (CID 105094079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).