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

C14H15ClO4 — CID 106929952

IUPAC(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Cl)c1OCOCC1CC1
InChIInChI=1S/C14H15ClO4/c15-12-3-1-2-11(6-7-13(16)17)14(12)19-9-18-8-10-4-5-10/h1-3,6-7,10H,4-5,8-9H2,(H,16,17)/b7-6+
InChIKeyOIPASRDYPULBKF-VOTSOKGWSA-N
MW282.72 g/mol
LogP3.20
Rot. Bonds7

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

(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid (PubChem CID 106929952) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
PubChem CID106929952
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Cl)c1OCOCC1CC1
InChIInChI=1S/C14H15ClO4/c15-12-3-1-2-11(6-7-13(16)17)14(12)19-9-18-8-10-4-5-10/h1-3,6-7,10H,4-5,8-9H2,(H,16,17)/b7-6+
InChIKeyOIPASRDYPULBKF-VOTSOKGWSA-N
XLogP3.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(cyclopropylmethoxymethoxy)benzaldehyde
CID 106929631
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 115957098
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(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
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614390
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
CID 115957079
(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
CID 115957093
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid (CID 106929952) is (E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(Cl)c1OCOCC1CC1.
What is the InChIKey of (E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid?
The InChIKey is OIPASRDYPULBKF-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H15ClO4/c15-12-3-1-2-11(6-7-13(16)17)14(12)19-9-18-8-10-4-5-10/h1-3,6-7,10H,4-5,8-9H2,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid has a molecular weight of 282.72 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 106929952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).