3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid

C12H13ClO4 — CID 3717954

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1c(Cl)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C12H13ClO4/c1-3-17-12-9(13)6-8(4-5-11(14)15)7-10(12)16-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyDHDNBQOBTHKYFY-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.85
Rot. Bonds5

About 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid

3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid (PubChem CID 3717954) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
PubChem CID3717954
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1c(Cl)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C12H13ClO4/c1-3-17-12-9(13)6-8(4-5-11(14)15)7-10(12)16-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyDHDNBQOBTHKYFY-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 76977017
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid (CID 3717954) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid is CCOc1c(Cl)cc(C=CC(=O)O)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid?
The InChIKey is DHDNBQOBTHKYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-3-17-12-9(13)6-8(4-5-11(14)15)7-10(12)16-2/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid has a molecular weight of 256.69 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 3717954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).