(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid

C19H18Cl2O3 — CID 162522770

IUPAC(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(/C=C/C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C19H18Cl2O3/c1-11(2)14-7-12(3-5-18(14)22)8-15-16(20)9-13(10-17(15)21)4-6-19(23)24/h3-7,9-11,22H,8H2,1-2H3,(H,23,24)/b6-4+
InChIKeyWFCJTZZCGDTDSG-GQCTYLIASA-N
MW365.26 g/mol
LogP5.51
Rot. Bonds5

About (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid

(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid (PubChem CID 162522770) has the molecular formula C19H18Cl2O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid
PubChem CID162522770
Molecular FormulaC19H18Cl2O3
Molecular Weight365.26 g/mol
Exact Mass364.06
IUPAC Name(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(/C=C/C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C19H18Cl2O3/c1-11(2)14-7-12(3-5-18(14)22)8-15-16(20)9-13(10-17(15)21)4-6-19(23)24/h3-7,9-11,22H,8H2,1-2H3,(H,23,24)/b6-4+
InChIKeyWFCJTZZCGDTDSG-GQCTYLIASA-N
XLogP5.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane
CID 162522712
4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenol
CID 162522320
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid
CID 162522810
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid
CID 162522555
4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol
CID 162522654
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
CID 139426625
2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
CID 58885586
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164
[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid
CID 90722594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid (CID 162522770) is (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid is CC(C)c1cc(Cc2c(Cl)cc(/C=C/C(=O)O)cc2Cl)ccc1O.
What is the InChIKey of (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is WFCJTZZCGDTDSG-GQCTYLIASA-N. The full InChI is InChI=1S/C19H18Cl2O3/c1-11(2)14-7-12(3-5-18(14)22)8-15-16(20)9-13(10-17(15)21)4-6-19(23)24/h3-7,9-11,22H,8H2,1-2H3,(H,23,24)/b6-4+.
What are the key properties of (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 365.26 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 162522770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).