(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate

C30H30FN5O6 — CID 58502315

IUPAC(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate
SMILESCOc1ccc(COC(=O)C2CCC(N(C(=O)n3nnn(-c4c(F)cccc4OC)c3=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H30FN5O6/c1-40-24-17-11-20(12-18-24)19-42-28(37)21-13-15-23(16-14-21)34(22-7-4-3-5-8-22)29(38)36-30(39)35(32-33-36)27-25(31)9-6-10-26(27)41-2/h3-12,17-18,21,23H,13-16,19H2,1-2H3
InChIKeyNHTUMKCOWUCYHQ-UHFFFAOYSA-N
MW575.60 g/mol
LogP4.36
Rot. Bonds8

About (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate

(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate (PubChem CID 58502315) has the molecular formula C30H30FN5O6 and a molecular weight of 575.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate
PubChem CID58502315
Molecular FormulaC30H30FN5O6
Molecular Weight575.60 g/mol
Exact Mass575.22
IUPAC Name(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate
SMILESCOc1ccc(COC(=O)C2CCC(N(C(=O)n3nnn(-c4c(F)cccc4OC)c3=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H30FN5O6/c1-40-24-17-11-20(12-18-24)19-42-28(37)21-13-15-23(16-14-21)34(22-7-4-3-5-8-22)29(38)36-30(39)35(32-33-36)27-25(31)9-6-10-26(27)41-2/h3-12,17-18,21,23H,13-16,19H2,1-2H3
InChIKeyNHTUMKCOWUCYHQ-UHFFFAOYSA-N
XLogP4.36
TPSA117.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502138
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
N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide
CID 58501912
3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 126499090
2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502231
benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
CID 126499071
benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate
CID 129076869
(4-methoxyphenyl)methyl 4-formyloxycyclohexane-1-carboxylate
CID 88671607
N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide
CID 90076443
benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate
CID 58502217
N-(4-chloro-3-methylphenyl)-4-(2,6-difluorophenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide;5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methylbenzoic acid;bis(4-(2,6-difluorophenyl)-N-(2,4-dimethylphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide);bis(4-(2,6-difluorophenyl)-N-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide);4-(2,6-difluorophenyl)-N-(3-methoxy-5-methylphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide;4-(2,6-difluorophenyl)-N-(3-methylphenyl)-5-oxo-N-pentan-3-yltetrazole-1-carboxamide
CID 157202871

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate (CID 58502315) is (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate is COc1ccc(COC(=O)C2CCC(N(C(=O)n3nnn(-c4c(F)cccc4OC)c3=O)c3ccccc3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate?
The InChIKey is NHTUMKCOWUCYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O6/c1-40-24-17-11-20(12-18-24)19-42-28(37)21-13-15-23(16-14-21)34(22-7-4-3-5-8-22)29(38)36-30(39)35(32-33-36)27-25(31)9-6-10-26(27)41-2/h3-12,17-18,21,23H,13-16,19H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate?
(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate has a molecular weight of 575.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 58502315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).