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

C16H18ClNO3 — CID 115957095

IUPAC(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C#N)CCCOc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C16H18ClNO3/c1-16(2,11-18)9-4-10-21-15-12(7-8-14(19)20)5-3-6-13(15)17/h3,5-8H,4,9-10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyFIXSIAJKOSADCH-BQYQJAHWSA-N
MW307.78 g/mol
LogP4.15
Rot. Bonds7

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

(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid (PubChem CID 115957095) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
PubChem CID115957095
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C#N)CCCOc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C16H18ClNO3/c1-16(2,11-18)9-4-10-21-15-12(7-8-14(19)20)5-3-6-13(15)17/h3,5-8H,4,9-10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyFIXSIAJKOSADCH-BQYQJAHWSA-N
XLogP4.15
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.15
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

3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063028
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614390
3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063029
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 107715656
(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
CID 106929952
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid (CID 115957095) is (E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid is CC(C)(C#N)CCCOc1c(Cl)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
The InChIKey is FIXSIAJKOSADCH-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-16(2,11-18)9-4-10-21-15-12(7-8-14(19)20)5-3-6-13(15)17/h3,5-8H,4,9-10H2,1-2H3,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid has a molecular weight of 307.78 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115957095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).