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

C23H21ClO4 — CID 131704473

IUPACmethyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccccc1
InChIInChI=1S/C23H21ClO4/c1-28-23(27)21-18(22(24)20(26)14-19(21)25)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,14,25-26H,11-13H2,1H3
InChIKeyRHHYIPFMHURXDZ-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.91
Rot. Bonds6

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

methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate (PubChem CID 131704473) has the molecular formula C23H21ClO4 and a molecular weight of 396.87 g/mol. Its IUPAC name is methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
PubChem CID131704473
Molecular FormulaC23H21ClO4
Molecular Weight396.87 g/mol
Exact Mass396.11
IUPAC Namemethyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccccc1
InChIInChI=1S/C23H21ClO4/c1-28-23(27)21-18(22(24)20(26)14-19(21)25)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,14,25-26H,11-13H2,1H3
InChIKeyRHHYIPFMHURXDZ-UHFFFAOYSA-N
XLogP4.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)methyl]phenyl}ethyl)-4,6-Dihydroxybenzoate
CID 131704472
Microlactone, 15b
CID 11046412
Cksxtslblcbnfg-wevvvxlnsa-
CID 24863018
(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate?
The IUPAC name of methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate (CID 131704473) is methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccccc1.
What is the InChIKey of methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate?
The InChIKey is RHHYIPFMHURXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO4/c1-28-23(27)21-18(22(24)20(26)14-19(21)25)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,14,25-26H,11-13H2,1H3.
What are the key properties of methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate?
methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate has a molecular weight of 396.87 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate is sourced from PubChem (CID 131704473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).