(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate

C34H47ClO8 — CID 162255990

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)O)cc1OC.CCCCOc1ccc(/C=C/C(=O)OCCCCCCCl)cc1OC
InChIInChI=1S/C20H29ClO4.C14H18O4/c1-3-4-14-24-18-11-9-17(16-19(18)23-2)10-12-20(22)25-15-8-6-5-7-13-21;1-3-4-9-18-12-7-5-11(6-8-14(15)16)10-13(12)17-2/h9-12,16H,3-8,13-15H2,1-2H3;5-8,10H,3-4,9H2,1-2H3,(H,15,16)/b12-10+;8-6+
InChIKeyZYPHTQVDEBOHSH-BCCYBUEXSA-N
MW619.20 g/mol
LogP8.20
Rot. Bonds20

About (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate

(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162255990) has the molecular formula C34H47ClO8 and a molecular weight of 619.20 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID162255990
Molecular FormulaC34H47ClO8
Molecular Weight619.20 g/mol
Exact Mass618.30
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)O)cc1OC.CCCCOc1ccc(/C=C/C(=O)OCCCCCCCl)cc1OC
InChIInChI=1S/C20H29ClO4.C14H18O4/c1-3-4-14-24-18-11-9-17(16-19(18)23-2)10-12-20(22)25-15-8-6-5-7-13-21;1-3-4-9-18-12-7-5-11(6-8-14(15)16)10-13(12)17-2/h9-12,16H,3-8,13-15H2,1-2H3;5-8,10H,3-4,9H2,1-2H3,(H,15,16)/b12-10+;8-6+
InChIKeyZYPHTQVDEBOHSH-BCCYBUEXSA-N
XLogP8.20
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.20
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate (CID 162255990) is (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)O)cc1OC.CCCCOc1ccc(/C=C/C(=O)OCCCCCCCl)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ZYPHTQVDEBOHSH-BCCYBUEXSA-N. The full InChI is InChI=1S/C20H29ClO4.C14H18O4/c1-3-4-14-24-18-11-9-17(16-19(18)23-2)10-12-20(22)25-15-8-6-5-7-13-21;1-3-4-9-18-12-7-5-11(6-8-14(15)16)10-13(12)17-2/h9-12,16H,3-8,13-15H2,1-2H3;5-8,10H,3-4,9H2,1-2H3,(H,15,16)/b12-10+;8-6+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 619.20 g/mol, XLogP of 8.20, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162255990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).