methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate

C23H20ClFO4 — CID 131704472

IUPACmethyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIInChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3
InChIKeyIJGOZBLFBZMVDS-UHFFFAOYSA-N
MW414.86 g/mol
LogP5.05
Rot. Bonds6

About methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate

methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate (PubChem CID 131704472) has the molecular formula C23H20ClFO4 and a molecular weight of 414.86 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate
PubChem CID131704472
Molecular FormulaC23H20ClFO4
Molecular Weight414.86 g/mol
Exact Mass414.10
IUPAC Namemethyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIInChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3
InChIKeyIJGOZBLFBZMVDS-UHFFFAOYSA-N
XLogP5.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate with MolForge

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Related Compounds

Radicicol
CID 6323491
(5z)-12-Chloro-13,15-Dihydroxy-4,7,8,9-Tetrahydro-2-Benzoxacyclotridecine-1,10(3h,11h)-Dione
CID 11963551
Microlactone, 15c
CID 24824498
Pochonin A
CID 6478909
Dihydrogeodin
CID 612831
Cycloproparadicicol
CID 9820399
(5Z)-13-Chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione
CID 24916788
Microlactone, 15b
CID 11046412
(4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 9799192
Pochonin D
CID 11405422
Monomethyl radicicol
CID 11494620
Tetrahydroradicicol
CID 22489282

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate?
The IUPAC name of methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate (CID 131704472) is methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1.
What is the InChIKey of methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate?
The InChIKey is IJGOZBLFBZMVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3.
What are the key properties of methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate?
methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate has a molecular weight of 414.86 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 131704472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).