(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid

C15H18BrClO3 — CID 22686234

IUPAC(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1c(Br)cc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H18BrClO3/c1-2-3-4-5-8-20-15-11(6-7-14(18)19)9-12(17)10-13(15)16/h6-7,9-10H,2-5,8H2,1H3,(H,18,19)/b7-6+
InChIKeyHNGLFGBYMJHWBA-VOTSOKGWSA-N
MW361.66 g/mol
LogP5.16
Rot. Bonds8

About (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid

(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid (PubChem CID 22686234) has the molecular formula C15H18BrClO3 and a molecular weight of 361.66 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
PubChem CID22686234
Molecular FormulaC15H18BrClO3
Molecular Weight361.66 g/mol
Exact Mass360.01
IUPAC Name(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1c(Br)cc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H18BrClO3/c1-2-3-4-5-8-20-15-11(6-7-14(18)19)9-12(17)10-13(15)16/h6-7,9-10H,2-5,8H2,1H3,(H,18,19)/b7-6+
InChIKeyHNGLFGBYMJHWBA-VOTSOKGWSA-N
XLogP5.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
CID 20991680
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988139
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid (CID 22686234) is (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid is CCCCCCOc1c(Br)cc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid?
The InChIKey is HNGLFGBYMJHWBA-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18BrClO3/c1-2-3-4-5-8-20-15-11(6-7-14(18)19)9-12(17)10-13(15)16/h6-7,9-10H,2-5,8H2,1H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid?
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid has a molecular weight of 361.66 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 22686234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).