(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride

C14H17ClO3 — CID 21322652

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
SMILESCCCCOc1ccc(/C=C/C(=O)Cl)cc1OC
InChIInChI=1S/C14H17ClO3/c1-3-4-9-18-12-7-5-11(6-8-14(15)16)10-13(12)17-2/h5-8,10H,3-4,9H2,1-2H3/b8-6+
InChIKeyWBCSOQVESVENSS-SOFGYWHQSA-N
MW268.74 g/mol
LogP3.65
Rot. Bonds7

About (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride

(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride (PubChem CID 21322652) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
PubChem CID21322652
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
SMILESCCCCOc1ccc(/C=C/C(=O)Cl)cc1OC
InChIInChI=1S/C14H17ClO3/c1-3-4-9-18-12-7-5-11(6-8-14(15)16)10-13(12)17-2/h5-8,10H,3-4,9H2,1-2H3/b8-6+
InChIKeyWBCSOQVESVENSS-SOFGYWHQSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102535095
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 78770033

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride (CID 21322652) is (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride is CCCCOc1ccc(/C=C/C(=O)Cl)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride?
The InChIKey is WBCSOQVESVENSS-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-3-4-9-18-12-7-5-11(6-8-14(15)16)10-13(12)17-2/h5-8,10H,3-4,9H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride?
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride has a molecular weight of 268.74 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 21322652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).