4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol

C30H33ClFNO2 — CID 143033987

IUPAC4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol
SMILESC=C(OCC)c1cc(F)cc(C2=C(c3cc(O)cnc3C)CCC2)c1.CCc1ccc(Cl)cc1C
InChIInChI=1S/C21H22FNO2.C9H11Cl/c1-4-25-14(3)15-8-16(10-17(22)9-15)19-6-5-7-20(19)21-11-18(24)12-23-13(21)2;1-3-8-4-5-9(10)6-7(8)2/h8-12,24H,3-7H2,1-2H3;4-6H,3H2,1-2H3
InChIKeyNMSSZVSNTSORAU-UHFFFAOYSA-N
MW494.05 g/mol
LogP8.55
Rot. Bonds6

About 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol

4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol (PubChem CID 143033987) has the molecular formula C30H33ClFNO2 and a molecular weight of 494.05 g/mol. Its IUPAC name is 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol
PubChem CID143033987
Molecular FormulaC30H33ClFNO2
Molecular Weight494.05 g/mol
Exact Mass493.22
IUPAC Name4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol
SMILESC=C(OCC)c1cc(F)cc(C2=C(c3cc(O)cnc3C)CCC2)c1.CCc1ccc(Cl)cc1C
InChIInChI=1S/C21H22FNO2.C9H11Cl/c1-4-25-14(3)15-8-16(10-17(22)9-15)19-6-5-7-20(19)21-11-18(24)12-23-13(21)2;1-3-8-4-5-9(10)6-7(8)2/h8-12,24H,3-7H2,1-2H3;4-6H,3H2,1-2H3
InChIKeyNMSSZVSNTSORAU-UHFFFAOYSA-N
XLogP8.55
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.05
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

sodium;3-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]-5-fluorobenzoic acid;hydride
CID 173123588
ethyl 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylate
CID 58887622
ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate
CID 90849175
methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate
CID 91332984
5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
CID 10310352
5-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
CID 10217107
ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate
CID 90852947
amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate
CID 163487252
3-(1-ethoxyethenyl)-5-fluoroaniline
CID 165464501
5-[2-[2-chloro-5-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-ethylpyridine-3-carboxylic acid
CID 11488228
ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate
CID 135979833
ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
CID 174521887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol?
The IUPAC name of 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol (CID 143033987) is 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol.
What is the SMILES notation for 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol?
The canonical SMILES for 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol is C=C(OCC)c1cc(F)cc(C2=C(c3cc(O)cnc3C)CCC2)c1.CCc1ccc(Cl)cc1C.
What is the InChIKey of 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol?
The InChIKey is NMSSZVSNTSORAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2.C9H11Cl/c1-4-25-14(3)15-8-16(10-17(22)9-15)19-6-5-7-20(19)21-11-18(24)12-23-13(21)2;1-3-8-4-5-9(10)6-7(8)2/h8-12,24H,3-7H2,1-2H3;4-6H,3H2,1-2H3.
What are the key properties of 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol?
4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol has a molecular weight of 494.05 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-2-methylbenzene;5-[2-[3-(1-ethoxyethenyl)-5-fluorophenyl]cyclopenten-1-yl]-6-methylpyridin-3-ol is sourced from PubChem (CID 143033987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).