5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid

C30H36N2O6 — CID 137048830

IUPAC5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid
SMILESCC/N=C1\CC/C(=C(\c2cc(C)c(NCC)cc2O)c2ccc(OCCCC(=O)O)cc2C(=O)O)C=C1C
InChIInChI=1S/C30H36N2O6/c1-5-31-25-12-9-20(14-18(25)3)29(24-15-19(4)26(32-6-2)17-27(24)33)22-11-10-21(16-23(22)30(36)37)38-13-7-8-28(34)35/h10-11,14-17,32-33H,5-9,12-13H2,1-4H3,(H,34,35)(H,36,37)/b29-20+,31-25+
InChIKeyILDBDMCJVNDETB-NQTAQMEVSA-N
MW520.63 g/mol
LogP6.08
Rot. Bonds11

About 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid

5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid (PubChem CID 137048830) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid
PubChem CID137048830
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid
SMILESCC/N=C1\CC/C(=C(\c2cc(C)c(NCC)cc2O)c2ccc(OCCCC(=O)O)cc2C(=O)O)C=C1C
InChIInChI=1S/C30H36N2O6/c1-5-31-25-12-9-20(14-18(25)3)29(24-15-19(4)26(32-6-2)17-27(24)33)22-11-10-21(16-23(22)30(36)37)38-13-7-8-28(34)35/h10-11,14-17,32-33H,5-9,12-13H2,1-4H3,(H,34,35)(H,36,37)/b29-20+,31-25+
InChIKeyILDBDMCJVNDETB-NQTAQMEVSA-N
XLogP6.08
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
CID 139839087
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
CID 20559604
2-hydroxy-4-[2-(4-hydroxy-2-methylphenoxy)ethoxy]benzoic acid
CID 67375658
4-decoxy-2-hexoxybenzoic acid
CID 141156533
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid?
The IUPAC name of 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid (CID 137048830) is 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid.
What is the SMILES notation for 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid?
The canonical SMILES for 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid is CC/N=C1\CC/C(=C(\c2cc(C)c(NCC)cc2O)c2ccc(OCCCC(=O)O)cc2C(=O)O)C=C1C.
What is the InChIKey of 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid?
The InChIKey is ILDBDMCJVNDETB-NQTAQMEVSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-5-31-25-12-9-20(14-18(25)3)29(24-15-19(4)26(32-6-2)17-27(24)33)22-11-10-21(16-23(22)30(36)37)38-13-7-8-28(34)35/h10-11,14-17,32-33H,5-9,12-13H2,1-4H3,(H,34,35)(H,36,37)/b29-20+,31-25+.
What are the key properties of 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid?
5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid has a molecular weight of 520.63 g/mol, XLogP of 6.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid is sourced from PubChem (CID 137048830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).