2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid

C28H20ClNO3 — CID 69410443

IUPAC2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid
SMILESO=C(O)COC1c2ccccc2C=Cc2ccc(C=Cc3ccc4ccc(Cl)cc4n3)cc21
InChIInChI=1S/C28H20ClNO3/c29-22-12-10-21-11-14-23(30-26(21)16-22)13-6-18-5-7-20-9-8-19-3-1-2-4-24(19)28(25(20)15-18)33-17-27(31)32/h1-16,28H,17H2,(H,31,32)
InChIKeyVSBIIQRQQCIKPE-UHFFFAOYSA-N
MW453.93 g/mol
LogP6.73
Rot. Bonds5

About 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid

2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid (PubChem CID 69410443) has the molecular formula C28H20ClNO3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid
PubChem CID69410443
Molecular FormulaC28H20ClNO3
Molecular Weight453.93 g/mol
Exact Mass453.11
IUPAC Name2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid
SMILESO=C(O)COC1c2ccccc2C=Cc2ccc(C=Cc3ccc4ccc(Cl)cc4n3)cc21
InChIInChI=1S/C28H20ClNO3/c29-22-12-10-21-11-14-23(30-26(21)16-22)13-6-18-5-7-20-9-8-19-3-1-2-4-24(19)28(25(20)15-18)33-17-27(31)32/h1-16,28H,17H2,(H,31,32)
InChIKeyVSBIIQRQQCIKPE-UHFFFAOYSA-N
XLogP6.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid with MolForge

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Related Compounds

sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
CID 69410797
sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
CID 69409958
3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid
CID 69410392
(2S)-3-[[5-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]-2-methylpropanoic acid
CID 69410912
2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid
CID 142768452
sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate
CID 70034795
(E)-3-[4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]prop-2-en-1-ol
CID 87897267
2-[4-(2-quinolin-2-ylethenyl)phenoxy]acetic acid
CID 4998938
4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
CID 57131792
7-chloro-2-[2-(3-methylphenyl)ethenyl]quinoline
CID 73429919
(3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one
CID 10694466
[2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate
CID 67690250

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid (CID 69410443) is 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid is O=C(O)COC1c2ccccc2C=Cc2ccc(C=Cc3ccc4ccc(Cl)cc4n3)cc21.
What is the InChIKey of 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid?
The InChIKey is VSBIIQRQQCIKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO3/c29-22-12-10-21-11-14-23(30-26(21)16-22)13-6-18-5-7-20-9-8-19-3-1-2-4-24(19)28(25(20)15-18)33-17-27(31)32/h1-16,28H,17H2,(H,31,32).
What are the key properties of 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid?
2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid has a molecular weight of 453.93 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]oxy]acetic acid is sourced from PubChem (CID 69410443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).