3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid

C23H17Cl2N3O4 — CID 11754452

IUPAC3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3cc(C(=O)O)ccc3OC)c2c1
InChIInChI=1S/C23H17Cl2N3O4/c1-31-13-4-5-14-15(8-13)22(17-7-12(23(29)30)3-6-21(17)32-2)28-27-20(14)9-16-18(24)10-26-11-19(16)25/h3-8,10-11H,9H2,1-2H3,(H,29,30)
InChIKeyCQSQRSNEVLFCQI-UHFFFAOYSA-N
MW470.31 g/mol
LogP5.30
Rot. Bonds6

About 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid

3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid (PubChem CID 11754452) has the molecular formula C23H17Cl2N3O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid
PubChem CID11754452
Molecular FormulaC23H17Cl2N3O4
Molecular Weight470.31 g/mol
Exact Mass469.06
IUPAC Name3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3cc(C(=O)O)ccc3OC)c2c1
InChIInChI=1S/C23H17Cl2N3O4/c1-31-13-4-5-14-15(8-13)22(17-7-12(23(29)30)3-6-21(17)32-2)28-27-20(14)9-16-18(24)10-26-11-19(16)25/h3-8,10-11H,9H2,1-2H3,(H,29,30)
InChIKeyCQSQRSNEVLFCQI-UHFFFAOYSA-N
XLogP5.30
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.31
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid with MolForge

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Related Compounds

4-[(3,5-dichloro-4-pyridinyl)methyl]-2-ethyl-7-methoxyphthalazin-1-one
CID 18381676
3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid
CID 53227234
4-chloro-3-(5-chloro-2-methoxyphenyl)benzoic acid
CID 53227581
3-(2,5-dichlorophenyl)-4-methoxybenzoic acid
CID 54912392
4-(4-chloro-6-methoxyphthalazin-1-yl)butanoic acid
CID 18381620
4-(2,5-dimethoxyphenyl)pyrimidine-5-carboxylic acid
CID 82484332
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
5-(2,4-dimethoxyphenyl)pyridine-3-carboxylic acid
CID 24729791
5-(5-chloro-2-methoxyphenyl)pyridine-3-carboxylic acid
CID 52984128
3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238
3-(2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoic acid
CID 61026090
3,4-dimethoxybenzoic acid;methanol
CID 144580050

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid?
The IUPAC name of 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid (CID 11754452) is 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid is COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3cc(C(=O)O)ccc3OC)c2c1.
What is the InChIKey of 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid?
The InChIKey is CQSQRSNEVLFCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O4/c1-31-13-4-5-14-15(8-13)22(17-7-12(23(29)30)3-6-21(17)32-2)28-27-20(14)9-16-18(24)10-26-11-19(16)25/h3-8,10-11H,9H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid?
3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid has a molecular weight of 470.31 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxyphthalazin-1-yl]-4-methoxybenzoic acid is sourced from PubChem (CID 11754452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).