(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid

C22H16Cl2O3 — CID 22682126

IUPAC(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C22H16Cl2O3/c23-18-8-4-5-15(11-18)14-27-21-10-9-19(24)12-17(21)13-20(22(25)26)16-6-2-1-3-7-16/h1-13H,14H2,(H,25,26)/b20-13-
InChIKeyXIHLECNMLQQIGM-MOSHPQCFSA-N
MW399.27 g/mol
LogP6.20
Rot. Bonds6

About (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid

(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid (PubChem CID 22682126) has the molecular formula C22H16Cl2O3 and a molecular weight of 399.27 g/mol. Its IUPAC name is (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid
PubChem CID22682126
Molecular FormulaC22H16Cl2O3
Molecular Weight399.27 g/mol
Exact Mass398.05
IUPAC Name(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C22H16Cl2O3/c23-18-8-4-5-15(11-18)14-27-21-10-9-19(24)12-17(21)13-20(22(25)26)16-6-2-1-3-7-16/h1-13H,14H2,(H,25,26)/b20-13-
InChIKeyXIHLECNMLQQIGM-MOSHPQCFSA-N
XLogP6.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20990227
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
(NE)-N-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 42200980
(Z)-3-[2-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-2-phenylprop-2-enoic acid
CID 22687590
(E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20987899
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126198520
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
CID 3274983
N-[(E)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379993
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
(5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126280634

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid (CID 22682126) is (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid is O=C(O)/C(=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid?
The InChIKey is XIHLECNMLQQIGM-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H16Cl2O3/c23-18-8-4-5-15(11-18)14-27-21-10-9-19(24)12-17(21)13-20(22(25)26)16-6-2-1-3-7-16/h1-13H,14H2,(H,25,26)/b20-13-.
What are the key properties of (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid?
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid has a molecular weight of 399.27 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 22682126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).