(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid

C17H15ClO3 — CID 63545268

IUPAC(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(/C=C/C(=O)O)c(C)c2)ccc1Cl
InChIInChI=1S/C17H15ClO3/c1-11-9-14(5-3-13(11)4-8-17(19)20)21-15-6-7-16(18)12(2)10-15/h3-10H,1-2H3,(H,19,20)/b8-4+
InChIKeyRIHOJNPBFXWGOI-XBXARRHUSA-N
MW302.76 g/mol
LogP4.85
Rot. Bonds4

About (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid (PubChem CID 63545268) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
PubChem CID63545268
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(/C=C/C(=O)O)c(C)c2)ccc1Cl
InChIInChI=1S/C17H15ClO3/c1-11-9-14(5-3-13(11)4-8-17(19)20)21-15-6-7-16(18)12(2)10-15/h3-10H,1-2H3,(H,19,20)/b8-4+
InChIKeyRIHOJNPBFXWGOI-XBXARRHUSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.85
H-Bond Donors ≤ 51
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-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
CID 55038915
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid
CID 102537215
3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
CID 76936525
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 22683399
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917870

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid (CID 63545268) is (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid is Cc1cc(Oc2ccc(/C=C/C(=O)O)c(C)c2)ccc1Cl.
What is the InChIKey of (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is RIHOJNPBFXWGOI-XBXARRHUSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-11-9-14(5-3-13(11)4-8-17(19)20)21-15-6-7-16(18)12(2)10-15/h3-10H,1-2H3,(H,19,20)/b8-4+.
What are the key properties of (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 302.76 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 63545268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).