(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid

C16H19ClO3 — CID 82928444

IUPAC(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OC1CCCCCC1
InChIInChI=1S/C16H19ClO3/c17-14-8-5-9-15(13(14)10-11-16(18)19)20-12-6-3-1-2-4-7-12/h5,8-12H,1-4,6-7H2,(H,18,19)/b11-10+
InChIKeyHMUSGMPZBTXGON-ZHACJKMWSA-N
MW294.78 g/mol
LogP4.54
Rot. Bonds4

About (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid

(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid (PubChem CID 82928444) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
PubChem CID82928444
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OC1CCCCCC1
InChIInChI=1S/C16H19ClO3/c17-14-8-5-9-15(13(14)10-11-16(18)19)20-12-6-3-1-2-4-7-12/h5,8-12H,1-4,6-7H2,(H,18,19)/b11-10+
InChIKeyHMUSGMPZBTXGON-ZHACJKMWSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 142654603
(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622101
(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid
CID 115560761
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042
(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 114321206
3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid
CID 77021449
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
CID 115957079
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 76999902

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid (CID 82928444) is (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1OC1CCCCCC1.
What is the InChIKey of (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid?
The InChIKey is HMUSGMPZBTXGON-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H19ClO3/c17-14-8-5-9-15(13(14)10-11-16(18)19)20-12-6-3-1-2-4-7-12/h5,8-12H,1-4,6-7H2,(H,18,19)/b11-10+.
What are the key properties of (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid?
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid has a molecular weight of 294.78 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 82928444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).