2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid

C26H41NO4 — CID 158474092

IUPAC2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid
SMILESCCCCC(CC)CC(=C(C(=O)O)C(=O)O)c1ccc(N)cc1CC(CC)CCCC
InChIInChI=1S/C26H41NO4/c1-5-9-11-18(7-3)15-20-17-21(27)13-14-22(20)23(24(25(28)29)26(30)31)16-19(8-4)12-10-6-2/h13-14,17-19H,5-12,15-16,27H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyAOHNRXMXQJUKGR-UHFFFAOYSA-N
MW431.62 g/mol
LogP6.56
Rot. Bonds15

About 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid

2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid (PubChem CID 158474092) has the molecular formula C26H41NO4 and a molecular weight of 431.62 g/mol. Its IUPAC name is 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid
PubChem CID158474092
Molecular FormulaC26H41NO4
Molecular Weight431.62 g/mol
Exact Mass431.30
IUPAC Name2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid
SMILESCCCCC(CC)CC(=C(C(=O)O)C(=O)O)c1ccc(N)cc1CC(CC)CCCC
InChIInChI=1S/C26H41NO4/c1-5-9-11-18(7-3)15-20-17-21(27)13-14-22(20)23(24(25(28)29)26(30)31)16-19(8-4)12-10-6-2/h13-14,17-19H,5-12,15-16,27H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyAOHNRXMXQJUKGR-UHFFFAOYSA-N
XLogP6.56
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
N-(5-amino-2-methylphenyl)-3-ethylheptanamide;hydrochloride
CID 120568529
2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
CID 63447147
diphenylmethanone;[2-(2-ethylhexyl)-4-phenylphenyl]-phenylmethanone
CID 174464692
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
CID 116597033
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
4-amino-2-hexadecylbenzoic acid
CID 167455079
2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate
CID 22020305
3-bromo-4-(2-ethylhexoxymethyl)aniline
CID 54918608
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid?
The IUPAC name of 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid (CID 158474092) is 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid.
What is the SMILES notation for 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid?
The canonical SMILES for 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid is CCCCC(CC)CC(=C(C(=O)O)C(=O)O)c1ccc(N)cc1CC(CC)CCCC.
What is the InChIKey of 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid?
The InChIKey is AOHNRXMXQJUKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO4/c1-5-9-11-18(7-3)15-20-17-21(27)13-14-22(20)23(24(25(28)29)26(30)31)16-19(8-4)12-10-6-2/h13-14,17-19H,5-12,15-16,27H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid?
2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid has a molecular weight of 431.62 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid is sourced from PubChem (CID 158474092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).