5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid

C26H22ClF2NO5 — CID 143815144

IUPAC5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(F)c1F)N(C(=O)c1cc(C)c(Cl)cc1C(=O)O)CC2
InChIInChI=1S/C26H22ClF2NO5/c1-13-9-17(18(26(32)33)12-19(13)27)25(31)30-8-7-14-10-15(34-2)11-21(35-3)22(14)24(30)16-5-4-6-20(28)23(16)29/h4-6,9-12,24H,7-8H2,1-3H3,(H,32,33)
InChIKeyZLLDAGOQZFAWEE-UHFFFAOYSA-N
MW501.91 g/mol
LogP5.43
Rot. Bonds5

About 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid

5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid (PubChem CID 143815144) has the molecular formula C26H22ClF2NO5 and a molecular weight of 501.91 g/mol. Its IUPAC name is 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid
PubChem CID143815144
Molecular FormulaC26H22ClF2NO5
Molecular Weight501.91 g/mol
Exact Mass501.12
IUPAC Name5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(F)c1F)N(C(=O)c1cc(C)c(Cl)cc1C(=O)O)CC2
InChIInChI=1S/C26H22ClF2NO5/c1-13-9-17(18(26(32)33)12-19(13)27)25(31)30-8-7-14-10-15(34-2)11-21(35-3)22(14)24(30)16-5-4-6-20(28)23(16)29/h4-6,9-12,24H,7-8H2,1-3H3,(H,32,33)
InChIKeyZLLDAGOQZFAWEE-UHFFFAOYSA-N
XLogP5.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid?
The IUPAC name of 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid (CID 143815144) is 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid.
What is the SMILES notation for 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid?
The canonical SMILES for 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid is COc1cc2c(c(OC)c1)C(c1cccc(F)c1F)N(C(=O)c1cc(C)c(Cl)cc1C(=O)O)CC2.
What is the InChIKey of 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid?
The InChIKey is ZLLDAGOQZFAWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2NO5/c1-13-9-17(18(26(32)33)12-19(13)27)25(31)30-8-7-14-10-15(34-2)11-21(35-3)22(14)24(30)16-5-4-6-20(28)23(16)29/h4-6,9-12,24H,7-8H2,1-3H3,(H,32,33).
What are the key properties of 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid?
5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid has a molecular weight of 501.91 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(2,3-difluorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylbenzoic acid is sourced from PubChem (CID 143815144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).