3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid

C27H35NO6 — CID 19745175

IUPAC3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(/C(=N/O)c2cccc(C(=O)O)c2)cc1CCC(=O)O
InChIInChI=1S/C27H35NO6/c1-2-3-4-5-6-7-8-9-17-34-24-15-13-22(18-20(24)14-16-25(29)30)26(28-33)21-11-10-12-23(19-21)27(31)32/h10-13,15,18-19,33H,2-9,14,16-17H2,1H3,(H,29,30)(H,31,32)/b28-26+
InChIKeyQNIKMCLYIMCMBJ-BYCLXTJYSA-N
MW469.58 g/mol
LogP6.15
Rot. Bonds16

About 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid

3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid (PubChem CID 19745175) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid
PubChem CID19745175
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(/C(=N/O)c2cccc(C(=O)O)c2)cc1CCC(=O)O
InChIInChI=1S/C27H35NO6/c1-2-3-4-5-6-7-8-9-17-34-24-15-13-22(18-20(24)14-16-25(29)30)26(28-33)21-11-10-12-23(19-21)27(31)32/h10-13,15,18-19,33H,2-9,14,16-17H2,1H3,(H,29,30)(H,31,32)/b28-26+
InChIKeyQNIKMCLYIMCMBJ-BYCLXTJYSA-N
XLogP6.15
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 66940296
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3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid
CID 14739825
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octadecoxyterephthalic acid
CID 142668937
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
CID 132583239
(NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine
CID 6240249
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid?
The IUPAC name of 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid (CID 19745175) is 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid?
The canonical SMILES for 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid is CCCCCCCCCCOc1ccc(/C(=N/O)c2cccc(C(=O)O)c2)cc1CCC(=O)O.
What is the InChIKey of 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid?
The InChIKey is QNIKMCLYIMCMBJ-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H35NO6/c1-2-3-4-5-6-7-8-9-17-34-24-15-13-22(18-20(24)14-16-25(29)30)26(28-33)21-11-10-12-23(19-21)27(31)32/h10-13,15,18-19,33H,2-9,14,16-17H2,1H3,(H,29,30)(H,31,32)/b28-26+.
What are the key properties of 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid?
3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid has a molecular weight of 469.58 g/mol, XLogP of 6.15, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid is sourced from PubChem (CID 19745175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).