(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride

C13H15ClO3 — CID 82042141

IUPAC(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
SMILESCCCOc1cc(/C=C/C(=O)Cl)ccc1OC
InChIInChI=1S/C13H15ClO3/c1-3-8-17-12-9-10(5-7-13(14)15)4-6-11(12)16-2/h4-7,9H,3,8H2,1-2H3/b7-5+
InChIKeyWQRMBFAHQFBNJO-FNORWQNLSA-N
MW254.71 g/mol
LogP3.26
Rot. Bonds6

About (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride

(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride (PubChem CID 82042141) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
PubChem CID82042141
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
SMILESCCCOc1cc(/C=C/C(=O)Cl)ccc1OC
InChIInChI=1S/C13H15ClO3/c1-3-8-17-12-9-10(5-7-13(14)15)4-6-11(12)16-2/h4-7,9H,3,8H2,1-2H3/b7-5+
InChIKeyWQRMBFAHQFBNJO-FNORWQNLSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
CID 82161364
(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948045
2-ethylbutyl 3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 73430570
4-(3-chloroprop-1-enyl)-1-methoxy-2-propoxybenzene
CID 79323774
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride (CID 82042141) is (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride is CCCOc1cc(/C=C/C(=O)Cl)ccc1OC.
What is the InChIKey of (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride?
The InChIKey is WQRMBFAHQFBNJO-FNORWQNLSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-8-17-12-9-10(5-7-13(14)15)4-6-11(12)16-2/h4-7,9H,3,8H2,1-2H3/b7-5+.
What are the key properties of (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride?
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride has a molecular weight of 254.71 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 82042141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).