2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H27Cl2NO5 — CID 22402431

IUPAC2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIInChI=1S/C32H27Cl2NO5/c1-39-28-16-11-23-18-35(27(32(37)38)17-26(23)30(28)40-19-20-5-3-2-4-6-20)31(36)29(21-7-12-24(33)13-8-21)22-9-14-25(34)15-10-22/h2-16,27,29H,17-19H2,1H3,(H,37,38)
InChIKeyPJUPJKSRBKZKIZ-UHFFFAOYSA-N
MW576.48 g/mol
LogP6.75
Rot. Bonds8

About 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 22402431) has the molecular formula C32H27Cl2NO5 and a molecular weight of 576.48 g/mol. Its IUPAC name is 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID22402431
Molecular FormulaC32H27Cl2NO5
Molecular Weight576.48 g/mol
Exact Mass575.13
IUPAC Name2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIInChI=1S/C32H27Cl2NO5/c1-39-28-16-11-23-18-35(27(32(37)38)17-26(23)30(28)40-19-20-5-3-2-4-6-20)31(36)29(21-7-12-24(33)13-8-21)22-9-14-25(34)15-10-22/h2-16,27,29H,17-19H2,1H3,(H,37,38)
InChIKeyPJUPJKSRBKZKIZ-UHFFFAOYSA-N
XLogP6.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.48
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 22402431) is 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2.
What is the InChIKey of 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PJUPJKSRBKZKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2NO5/c1-39-28-16-11-23-18-35(27(32(37)38)17-26(23)30(28)40-19-20-5-3-2-4-6-20)31(36)29(21-7-12-24(33)13-8-21)22-9-14-25(34)15-10-22/h2-16,27,29H,17-19H2,1H3,(H,37,38).
What are the key properties of 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 576.48 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(4-chlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 22402431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).