[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H21F2NO5 — CID 8898861

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(COC(=O)c2[nH]c(C)c([C@H](C)O)c2C)ccc1OC(F)F
InChIInChI=1S/C18H21F2NO5/c1-9-15(11(3)22)10(2)21-16(9)17(23)25-8-12-5-6-13(26-18(19)20)14(7-12)24-4/h5-7,11,18,21-22H,8H2,1-4H3/t11-/m0/s1
InChIKeyRFSMVEFHVJUWBZ-NSHDSACASA-N
MW369.36 g/mol
LogP3.65
Rot. Bonds7

About [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 8898861) has the molecular formula C18H21F2NO5 and a molecular weight of 369.36 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID8898861
Molecular FormulaC18H21F2NO5
Molecular Weight369.36 g/mol
Exact Mass369.14
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(COC(=O)c2[nH]c(C)c([C@H](C)O)c2C)ccc1OC(F)F
InChIInChI=1S/C18H21F2NO5/c1-9-15(11(3)22)10(2)21-16(9)17(23)25-8-12-5-6-13(26-18(19)20)14(7-12)24-4/h5-7,11,18,21-22H,8H2,1-4H3/t11-/m0/s1
InChIKeyRFSMVEFHVJUWBZ-NSHDSACASA-N
XLogP3.65
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660874
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7488836
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
(2,6-dichlorophenyl)methyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571097
(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571096
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-acetamido-3-methylbenzoate
CID 24602070
methyl 5-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18151203
(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 4858469
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78805042
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46818176
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 86826541

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 8898861) is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1cc(COC(=O)c2[nH]c(C)c([C@H](C)O)c2C)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RFSMVEFHVJUWBZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F2NO5/c1-9-15(11(3)22)10(2)21-16(9)17(23)25-8-12-5-6-13(26-18(19)20)14(7-12)24-4/h5-7,11,18,21-22H,8H2,1-4H3/t11-/m0/s1.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 369.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8898861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).