(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C11H10ClO4- — CID 2414116

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C11H11ClO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/p-1/b4-3+
InChIKeyFZFFFBWBOZMKEP-ONEGZZNKSA-M
MW241.65 g/mol
LogP1.12
Rot. Bonds4

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 2414116) has the molecular formula C11H10ClO4- and a molecular weight of 241.65 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID2414116
Molecular FormulaC11H10ClO4-
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C11H11ClO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/p-1/b4-3+
InChIKeyFZFFFBWBOZMKEP-ONEGZZNKSA-M
XLogP1.12
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate
CID 2445207
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 5042284
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9396854
2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9448861

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 2414116) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)[O-])cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FZFFFBWBOZMKEP-ONEGZZNKSA-M. The full InChI is InChI=1S/C11H11ClO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/p-1/b4-3+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 241.65 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2414116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).