4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid

C28H32N2O5 — CID 18690927

IUPAC4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(C(=O)O)cc3)CC3CCCCC23)cc1OC1CCCC1
InChIInChI=1S/C28H32N2O5/c1-34-24-15-14-20(16-25(24)35-22-7-3-4-8-22)26-23-9-5-2-6-21(23)17-30(29-26)27(31)18-10-12-19(13-11-18)28(32)33/h10-16,21-23H,2-9,17H2,1H3,(H,32,33)
InChIKeyKLGAYJOMFSZIMY-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.38
Rot. Bonds6

About 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid

4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid (PubChem CID 18690927) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid
PubChem CID18690927
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(C(=O)O)cc3)CC3CCCCC23)cc1OC1CCCC1
InChIInChI=1S/C28H32N2O5/c1-34-24-15-14-20(16-25(24)35-22-7-3-4-8-22)26-23-9-5-2-6-21(23)17-30(29-26)27(31)18-10-12-19(13-11-18)28(32)33/h10-16,21-23H,2-9,17H2,1H3,(H,32,33)
InChIKeyKLGAYJOMFSZIMY-UHFFFAOYSA-N
XLogP5.38
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 86755617
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 11058928
N-[4-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide
CID 18403652
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
[4-[4-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]phenyl]phenyl]-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 59651080
(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 57290076
[4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone
CID 87622721
(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57304196
bis[2-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]methanone
CID 67693091
2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10895319
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
1-(3-cyclopentyloxy-4-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534462

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid?
The IUPAC name of 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid (CID 18690927) is 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid is COc1ccc(C2=NN(C(=O)c3ccc(C(=O)O)cc3)CC3CCCCC23)cc1OC1CCCC1.
What is the InChIKey of 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid?
The InChIKey is KLGAYJOMFSZIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-34-24-15-14-20(16-25(24)35-22-7-3-4-8-22)26-23-9-5-2-6-21(23)17-30(29-26)27(31)18-10-12-19(13-11-18)28(32)33/h10-16,21-23H,2-9,17H2,1H3,(H,32,33).
What are the key properties of 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid?
4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-phthalazine-2-carbonyl]benzoic acid is sourced from PubChem (CID 18690927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).