3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid

C28H29Cl2N3O3 — CID 143590076

IUPAC3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid
SMILESCc1cc(OC/C(=C(/N)C(C)C)N(N)c2c(Cl)cccc2Cl)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C28H29Cl2N3O3/c1-17(2)26(31)25(33(32)27-23(29)8-5-9-24(27)30)16-36-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)28(34)35/h4-15,17H,16,31-32H2,1-3H3,(H,34,35)/b11-10+,26-25-
InChIKeyVPZIKHBDHWTESZ-QNSBEIJASA-N
MW526.46 g/mol
LogP6.76
Rot. Bonds9

About 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid

3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid (PubChem CID 143590076) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid
PubChem CID143590076
Molecular FormulaC28H29Cl2N3O3
Molecular Weight526.46 g/mol
Exact Mass525.16
IUPAC Name3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid
SMILESCc1cc(OC/C(=C(/N)C(C)C)N(N)c2c(Cl)cccc2Cl)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C28H29Cl2N3O3/c1-17(2)26(31)25(33(32)27-23(29)8-5-9-24(27)30)16-36-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)28(34)35/h4-15,17H,16,31-32H2,1-3H3,(H,34,35)/b11-10+,26-25-
InChIKeyVPZIKHBDHWTESZ-QNSBEIJASA-N
XLogP6.76
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone
CID 71094382
4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
CID 143590074
3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
CID 143695092
2-[3-Chloro-4-[[2-methyl-5-[(3-methylphenyl)methoxy]benzoyl]amino]phenyl]acetic acid
CID 24958315
2-[[2,6-Dichloro-4-(3-ethoxyphenyl)phenyl]carbamoyl]benzoic acid
CID 54592050
3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 123341323
3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 129120181
4-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]phenyl]benzamide
CID 143590075
3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid
CID 143590077
4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid
CID 143590078
3-[2-[2-chloro-4-[(E)-2-(2,6-dichloroanilino)-3-ethyl-4-methylpent-2-enoxy]phenyl]cyclopropyl]benzamide
CID 144138053
3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid
CID 144922555

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid (CID 143590076) is 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid is Cc1cc(OC/C(=C(/N)C(C)C)N(N)c2c(Cl)cccc2Cl)ccc1/C=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid?
The InChIKey is VPZIKHBDHWTESZ-QNSBEIJASA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c1-17(2)26(31)25(33(32)27-23(29)8-5-9-24(27)30)16-36-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)28(34)35/h4-15,17H,16,31-32H2,1-3H3,(H,34,35)/b11-10+,26-25-.
What are the key properties of 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid?
3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid has a molecular weight of 526.46 g/mol, XLogP of 6.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 143590076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).