5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C31H31ClFNO6 — CID 146505415

IUPAC5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1ccc(Cl)c(F)c1)CC(C(=O)O)N(C(=O)C(OC1CCCC1)c1ccccc1)C2
InChIInChI=1S/C31H31ClFNO6/c1-38-27-14-12-21-17-34(30(35)28(20-7-3-2-4-8-20)40-22-9-5-6-10-22)26(31(36)37)16-23(21)29(27)39-18-19-11-13-24(32)25(33)15-19/h2-4,7-8,11-15,22,26,28H,5-6,9-10,16-18H2,1H3,(H,36,37)
InChIKeyOUCSARYUVOQWGA-UHFFFAOYSA-N
MW568.04 g/mol
LogP6.11
Rot. Bonds9

About 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505415) has the molecular formula C31H31ClFNO6 and a molecular weight of 568.04 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID146505415
Molecular FormulaC31H31ClFNO6
Molecular Weight568.04 g/mol
Exact Mass567.18
IUPAC Name5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1ccc(Cl)c(F)c1)CC(C(=O)O)N(C(=O)C(OC1CCCC1)c1ccccc1)C2
InChIInChI=1S/C31H31ClFNO6/c1-38-27-14-12-21-17-34(30(35)28(20-7-3-2-4-8-20)40-22-9-5-6-10-22)26(31(36)37)16-23(21)29(27)39-18-19-11-13-24(32)25(33)15-19/h2-4,7-8,11-15,22,26,28H,5-6,9-10,16-18H2,1H3,(H,36,37)
InChIKeyOUCSARYUVOQWGA-UHFFFAOYSA-N
XLogP6.11
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.04
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505415) is 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccc(Cl)c(F)c1)CC(C(=O)O)N(C(=O)C(OC1CCCC1)c1ccccc1)C2.
What is the InChIKey of 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OUCSARYUVOQWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFNO6/c1-38-27-14-12-21-17-34(30(35)28(20-7-3-2-4-8-20)40-22-9-5-6-10-22)26(31(36)37)16-23(21)29(27)39-18-19-11-13-24(32)25(33)15-19/h2-4,7-8,11-15,22,26,28H,5-6,9-10,16-18H2,1H3,(H,36,37).
What are the key properties of 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 568.04 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-fluorophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).