3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid

C16H12Cl2O2 — CID 70229565

IUPAC3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O2/c17-14-7-5-11(10-15(14)18)9-13-4-2-1-3-12(13)6-8-16(19)20/h1-8,10H,9H2,(H,19,20)
InChIKeyKEHBAKKHOWNPQM-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.68
Rot. Bonds4

About 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid

3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid (PubChem CID 70229565) has the molecular formula C16H12Cl2O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid
PubChem CID70229565
Molecular FormulaC16H12Cl2O2
Molecular Weight307.18 g/mol
Exact Mass306.02
IUPAC Name3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O2/c17-14-7-5-11(10-15(14)18)9-13-4-2-1-3-12(13)6-8-16(19)20/h1-8,10H,9H2,(H,19,20)
InChIKeyKEHBAKKHOWNPQM-UHFFFAOYSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enoic acid
CID 177483326
methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate
CID 22400852
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
(E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid
CID 101104440
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 77010285
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid (CID 70229565) is 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is KEHBAKKHOWNPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2/c17-14-7-5-11(10-15(14)18)9-13-4-2-1-3-12(13)6-8-16(19)20/h1-8,10H,9H2,(H,19,20).
What are the key properties of 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid?
3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 307.18 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70229565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).