2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid

C32H31NO6 — CID 22399382

IUPAC2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid
SMILESCc1ccccc1OC(Oc1ccccc1C)(C(=O)O)C1(O)CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C32H31NO6/c1-22-10-3-7-16-27(22)38-32(30(35)36,39-28-17-8-4-11-23(28)2)31(37)18-20-33(21-19-31)29(34)26-15-9-13-24-12-5-6-14-25(24)26/h3-17,37H,18-21H2,1-2H3,(H,35,36)
InChIKeyBIFYZCFOMPPHCE-UHFFFAOYSA-N
MW525.60 g/mol
LogP5.36
Rot. Bonds7

About 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid

2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid (PubChem CID 22399382) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid
PubChem CID22399382
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Name2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid
SMILESCc1ccccc1OC(Oc1ccccc1C)(C(=O)O)C1(O)CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C32H31NO6/c1-22-10-3-7-16-27(22)38-32(30(35)36,39-28-17-8-4-11-23(28)2)31(37)18-20-33(21-19-31)29(34)26-15-9-13-24-12-5-6-14-25(24)26/h3-17,37H,18-21H2,1-2H3,(H,35,36)
InChIKeyBIFYZCFOMPPHCE-UHFFFAOYSA-N
XLogP5.36
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]acetic acid
CID 138014409
4-hydroxy-1-(naphthalene-1-carbonyl)piperidine-4-carboxylic acid
CID 119250762
(3-hydroxy-3-methylpyrrolidin-1-yl)-naphthalen-1-ylmethanone
CID 103726762
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065
[4-methyl-4-(methylamino)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 115304562
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
(2,6-dimethylphenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
CID 55430074
naphthalen-1-yl(1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methanone
CID 67393097
[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 42191937
2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid
CID 2050442
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
(3-methoxyphenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4004562

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid?
The IUPAC name of 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid (CID 22399382) is 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid.
What is the SMILES notation for 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid?
The canonical SMILES for 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid is Cc1ccccc1OC(Oc1ccccc1C)(C(=O)O)C1(O)CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid?
The InChIKey is BIFYZCFOMPPHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO6/c1-22-10-3-7-16-27(22)38-32(30(35)36,39-28-17-8-4-11-23(28)2)31(37)18-20-33(21-19-31)29(34)26-15-9-13-24-12-5-6-14-25(24)26/h3-17,37H,18-21H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid?
2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid has a molecular weight of 525.60 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]-2,2-bis(2-methylphenoxy)acetic acid is sourced from PubChem (CID 22399382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).