3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid

C28H28Cl3N3O3 — CID 144922555

IUPAC3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid
SMILESCC(C)/C(N)=C(\COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1)N(N)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H28Cl3N3O3/c1-15(2)26(32)25(34(33)27-22(29)7-4-8-23(27)30)14-37-18-9-10-19(24(31)12-18)21-13-20(21)16-5-3-6-17(11-16)28(35)36/h3-12,15,20-21H,13-14,32-33H2,1-2H3,(H,35,36)/b26-25-
InChIKeyZTCMMYVPMYKAID-QPLCGJKRSA-N
MW560.91 g/mol
LogP7.20
Rot. Bonds9

About 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid

3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid (PubChem CID 144922555) has the molecular formula C28H28Cl3N3O3 and a molecular weight of 560.91 g/mol. Its IUPAC name is 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid
PubChem CID144922555
Molecular FormulaC28H28Cl3N3O3
Molecular Weight560.91 g/mol
Exact Mass559.12
IUPAC Name3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid
SMILESCC(C)/C(N)=C(\COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1)N(N)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H28Cl3N3O3/c1-15(2)26(32)25(34(33)27-22(29)7-4-8-23(27)30)14-37-18-9-10-19(24(31)12-18)21-13-20(21)16-5-3-6-17(11-16)28(35)36/h3-12,15,20-21H,13-14,32-33H2,1-2H3,(H,35,36)/b26-25-
InChIKeyZTCMMYVPMYKAID-QPLCGJKRSA-N
XLogP7.20
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.91
LogP ≤ 57.20
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'}

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Related Compounds

3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 50942931
3-[2-[4-[3-(Aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid
CID 123259544
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-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 124162282
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-[2-[2-Chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 129120189
4-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]phenyl]benzamide
CID 143590075
3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 143590076
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
[(Z)-2-[amino(propan-2-yl)amino]-3-[4-[2-(4-carboxyphenyl)cyclopropyl]-3-chlorophenoxy]-1-(2,6-dichlorophenyl)prop-1-enyl]azanium
CID 144138118

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid?
The IUPAC name of 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid (CID 144922555) is 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid is CC(C)/C(N)=C(\COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1)N(N)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid?
The InChIKey is ZTCMMYVPMYKAID-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H28Cl3N3O3/c1-15(2)26(32)25(34(33)27-22(29)7-4-8-23(27)30)14-37-18-9-10-19(24(31)12-18)21-13-20(21)16-5-3-6-17(11-16)28(35)36/h3-12,15,20-21H,13-14,32-33H2,1-2H3,(H,35,36)/b26-25-.
What are the key properties of 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid?
3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid has a molecular weight of 560.91 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 144922555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).