5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid

C22H15F2N5O5 — CID 126498993

IUPAC5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid
SMILESCOc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C22H15F2N5O5/c1-34-18-11-10-14(12-15(18)20(30)31)27(13-6-3-2-4-7-13)21(32)29-22(33)28(25-26-29)19-16(23)8-5-9-17(19)24/h2-12H,1H3,(H,30,31)
InChIKeyFBFVTGFHGFYIMF-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.22
Rot. Bonds5

About 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid

5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid (PubChem CID 126498993) has the molecular formula C22H15F2N5O5 and a molecular weight of 467.39 g/mol. Its IUPAC name is 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid
PubChem CID126498993
Molecular FormulaC22H15F2N5O5
Molecular Weight467.39 g/mol
Exact Mass467.10
IUPAC Name5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid
SMILESCOc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C22H15F2N5O5/c1-34-18-11-10-14(12-15(18)20(30)31)27(13-6-3-2-4-7-13)21(32)29-22(33)28(25-26-29)19-16(23)8-5-9-17(19)24/h2-12H,1H3,(H,30,31)
InChIKeyFBFVTGFHGFYIMF-UHFFFAOYSA-N
XLogP3.22
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Related Compounds

(N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium
CID 163913981
benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
CID 58502130
benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate
CID 129100493
5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid
CID 58501933
3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502138
4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide
CID 58502052
benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
CID 58502284
3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 126499090
N-ethyl-4-(2-fluoro-6-methoxyphenyl)-N-(2-methylphenyl)-5-oxotetrazole-1-carboxamide
CID 58502374
benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methylbenzoate;benzyl 5-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methylbenzoate;N-(4-bromophenyl)-4-(2-methoxyphenyl)-N-(4-methylphenyl)-5-oxotetrazole-1-carboxamide;N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-methoxyphenyl)-5-oxotetrazole-1-carboxamide;N-(2-chloro-5-methylphenyl)-N-ethyl-4-(2-methoxyphenyl)-5-oxotetrazole-1-carboxamide;5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methylbenzoic acid;N-ethyl-N-(3-methoxy-4-methylphenyl)-4-(2-methoxyphenyl)-5-oxotetrazole-1-carboxamide;N-ethyl-4-(2-methoxyphenyl)-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide;4-(2-methoxyphenyl)-N-(4-methylphenyl)-5-oxo-N-phenyltetrazole-1-carboxamide
CID 159437939
2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502231
(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate
CID 58502315

Frequently Asked Questions

What is the IUPAC name of 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid?
The IUPAC name of 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid (CID 126498993) is 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid?
The canonical SMILES for 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid is COc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid?
The InChIKey is FBFVTGFHGFYIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O5/c1-34-18-11-10-14(12-15(18)20(30)31)27(13-6-3-2-4-7-13)21(32)29-22(33)28(25-26-29)19-16(23)8-5-9-17(19)24/h2-12H,1H3,(H,30,31).
What are the key properties of 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid?
5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid has a molecular weight of 467.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid is sourced from PubChem (CID 126498993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).