ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate

C32H34Cl2O8 — CID 158064524

IUPACethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2cc(Cl)ccc2O)o1.CCOC(=O)c1ccc(Cc2cc(Cl)ccc2OCC(C)C)o1
InChIInChI=1S/C18H21ClO4.C14H13ClO4/c1-4-21-18(20)17-8-6-15(23-17)10-13-9-14(19)5-7-16(13)22-11-12(2)3;1-2-18-14(17)13-6-4-11(19-13)8-9-7-10(15)3-5-12(9)16/h5-9,12H,4,10-11H2,1-3H3;3-7,16H,2,8H2,1H3
InChIKeyFLBDYLPSRYVHTQ-UHFFFAOYSA-N
MW617.52 g/mol
LogP8.14
Rot. Bonds11

About ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate

ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate (PubChem CID 158064524) has the molecular formula C32H34Cl2O8 and a molecular weight of 617.52 g/mol. Its IUPAC name is ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
PubChem CID158064524
Molecular FormulaC32H34Cl2O8
Molecular Weight617.52 g/mol
Exact Mass616.16
IUPAC Nameethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2cc(Cl)ccc2O)o1.CCOC(=O)c1ccc(Cc2cc(Cl)ccc2OCC(C)C)o1
InChIInChI=1S/C18H21ClO4.C14H13ClO4/c1-4-21-18(20)17-8-6-15(23-17)10-13-9-14(19)5-7-16(13)22-11-12(2)3;1-2-18-14(17)13-6-4-11(19-13)8-9-7-10(15)3-5-12(9)16/h5-9,12H,4,10-11H2,1-3H3;3-7,16H,2,8H2,1H3
InChIKeyFLBDYLPSRYVHTQ-UHFFFAOYSA-N
XLogP8.14
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.52
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxamide
CID 15605115
1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate
CID 158280347
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(naphthalen-1-ylmethyl)furan-2-carboxamide
CID 15605048
tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid
CID 69243804
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid
CID 15604739
(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride
CID 15605585
methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate
CID 69184599
ethyl 3-[(5-chloro-2-hydroxyphenyl)methyl]pyridine-2-carboxylate
CID 69459643
methyl 5-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 143316139
5-chloro-2-(2-methylpropoxy)phenol
CID 59319916
5-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]furan-2-carboxylic acid
CID 15604735
2-[5-chloro-2-(2-methylpropoxy)phenyl]ethanamine
CID 60905190

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate (CID 158064524) is ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(Cc2cc(Cl)ccc2O)o1.CCOC(=O)c1ccc(Cc2cc(Cl)ccc2OCC(C)C)o1.
What is the InChIKey of ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate?
The InChIKey is FLBDYLPSRYVHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO4.C14H13ClO4/c1-4-21-18(20)17-8-6-15(23-17)10-13-9-14(19)5-7-16(13)22-11-12(2)3;1-2-18-14(17)13-6-4-11(19-13)8-9-7-10(15)3-5-12(9)16/h5-9,12H,4,10-11H2,1-3H3;3-7,16H,2,8H2,1H3.
What are the key properties of ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate?
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate has a molecular weight of 617.52 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate is sourced from PubChem (CID 158064524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).