(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid

C17H15ClO3 — CID 115957179

IUPAC(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid
SMILESCC(Oc1c(Cl)cccc1/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C17H15ClO3/c1-12(13-6-3-2-4-7-13)21-17-14(10-11-16(19)20)8-5-9-15(17)18/h2-12H,1H3,(H,19,20)/b11-10+
InChIKeyULDPYWRGWVGUMV-ZHACJKMWSA-N
MW302.76 g/mol
LogP4.58
Rot. Bonds5

About (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid (PubChem CID 115957179) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid
PubChem CID115957179
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid
SMILESCC(Oc1c(Cl)cccc1/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C17H15ClO3/c1-12(13-6-3-2-4-7-13)21-17-14(10-11-16(19)20)8-5-9-15(17)18/h2-12H,1H3,(H,19,20)/b11-10+
InChIKeyULDPYWRGWVGUMV-ZHACJKMWSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.58
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-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid
CID 102056789
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614390
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
CID 115957093
(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
CID 115957079

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid (CID 115957179) is (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid is CC(Oc1c(Cl)cccc1/C=C/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is ULDPYWRGWVGUMV-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-12(13-6-3-2-4-7-13)21-17-14(10-11-16(19)20)8-5-9-15(17)18/h2-12H,1H3,(H,19,20)/b11-10+.
What are the key properties of (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 302.76 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115957179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).