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

C22H26Cl2O3 — CID 162522712

IUPAC(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane
SMILESC/C(=C\c1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)O.CC
InChIInChI=1S/C20H20Cl2O3.C2H6/c1-11(2)15-7-13(4-5-19(15)23)8-16-17(21)9-14(10-18(16)22)6-12(3)20(24)25;1-2/h4-7,9-11,23H,8H2,1-3H3,(H,24,25);1-2H3/b12-6+;
InChIKeyQFPNVQHAARPLOS-WXIWBVQFSA-N
MW409.35 g/mol
LogP6.93
Rot. Bonds5

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

(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane (PubChem CID 162522712) has the molecular formula C22H26Cl2O3 and a molecular weight of 409.35 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane.

Molecular Properties

Compound Name(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane
PubChem CID162522712
Molecular FormulaC22H26Cl2O3
Molecular Weight409.35 g/mol
Exact Mass408.13
IUPAC Name(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane
SMILESC/C(=C\c1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)O.CC
InChIInChI=1S/C20H20Cl2O3.C2H6/c1-11(2)15-7-13(4-5-19(15)23)8-16-17(21)9-14(10-18(16)22)6-12(3)20(24)25;1-2/h4-7,9-11,23H,8H2,1-3H3,(H,24,25);1-2H3/b12-6+;
InChIKeyQFPNVQHAARPLOS-WXIWBVQFSA-N
XLogP6.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.35
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane with MolForge

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Related Compounds

(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid
CID 162522770
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-[[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-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]acetic acid
CID 162522675
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
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane?
The IUPAC name of (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane (CID 162522712) is (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane.
What is the SMILES notation for (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane?
The canonical SMILES for (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane is C/C(=C\c1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)O.CC.
What is the InChIKey of (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane?
The InChIKey is QFPNVQHAARPLOS-WXIWBVQFSA-N. The full InChI is InChI=1S/C20H20Cl2O3.C2H6/c1-11(2)15-7-13(4-5-19(15)23)8-16-17(21)9-14(10-18(16)22)6-12(3)20(24)25;1-2/h4-7,9-11,23H,8H2,1-3H3,(H,24,25);1-2H3/b12-6+;.
What are the key properties of (E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane?
(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane has a molecular weight of 409.35 g/mol, XLogP of 6.93, 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]-2-methylprop-2-enoic acid;ethane is sourced from PubChem (CID 162522712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).