(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid

C14H17ClO4 — CID 104648161

IUPAC(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
SMILESCOCCCCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H17ClO4/c1-18-8-2-3-9-19-13-6-4-11(10-12(13)15)5-7-14(16)17/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-5+
InChIKeyDYMRQCGFOQAIKQ-FNORWQNLSA-N
MW284.74 g/mol
LogP3.24
Rot. Bonds8

About (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid (PubChem CID 104648161) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
PubChem CID104648161
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
SMILESCOCCCCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H17ClO4/c1-18-8-2-3-9-19-13-6-4-11(10-12(13)15)5-7-14(16)17/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-5+
InChIKeyDYMRQCGFOQAIKQ-FNORWQNLSA-N
XLogP3.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-(3-chloro-4-pentoxyphenyl)-N-hydroxyprop-2-enamide
CID 125487424
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid (CID 104648161) is (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid is COCCCCOc1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid?
The InChIKey is DYMRQCGFOQAIKQ-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-18-8-2-3-9-19-13-6-4-11(10-12(13)15)5-7-14(16)17/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-5+.
What are the key properties of (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104648161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).