[2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid

C33H31F2N5O8P2 — CID 166540572

IUPAC[2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid
SMILESC=Nc1c(N(CCn2c(-c3c(F)cccc3P(O)O)nc3c(OC)c(C=O)ccc32)Cc2c(F)cccc2P(O)O)ccc(C(N)=O)c1OC
InChIInChI=1S/C33H31F2N5O8P2/c1-37-28-23(13-11-19(32(36)42)31(28)48-3)39(16-20-21(34)6-4-8-25(20)49(43)44)14-15-40-24-12-10-18(17-41)30(47-2)29(24)38-33(40)27-22(35)7-5-9-26(27)50(45)46/h4-13,17,43-46H,1,14-16H2,2-3H3,(H2,36,42)
InChIKeyPKOWSYUGZADBID-UHFFFAOYSA-N
MW725.58 g/mol
LogP3.79
Rot. Bonds14

About [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid

[2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid (PubChem CID 166540572) has the molecular formula C33H31F2N5O8P2 and a molecular weight of 725.58 g/mol. Its IUPAC name is [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid.

Molecular Properties

Compound Name[2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid
PubChem CID166540572
Molecular FormulaC33H31F2N5O8P2
Molecular Weight725.58 g/mol
Exact Mass725.16
IUPAC Name[2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid
SMILESC=Nc1c(N(CCn2c(-c3c(F)cccc3P(O)O)nc3c(OC)c(C=O)ccc32)Cc2c(F)cccc2P(O)O)ccc(C(N)=O)c1OC
InChIInChI=1S/C33H31F2N5O8P2/c1-37-28-23(13-11-19(32(36)42)31(28)48-3)39(16-20-21(34)6-4-8-25(20)49(43)44)14-15-40-24-12-10-18(17-41)30(47-2)29(24)38-33(40)27-22(35)7-5-9-26(27)50(45)46/h4-13,17,43-46H,1,14-16H2,2-3H3,(H2,36,42)
InChIKeyPKOWSYUGZADBID-UHFFFAOYSA-N
XLogP3.79
TPSA192.96 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.58
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid
CID 156790464
2-[2-[(Z)-C-aminocarbonohydrazonoyl]-6-chlorophenyl]-1-[2-[2-[2-[(Z)-C-aminocarbonohydrazonoyl]-6-chlorophenyl]-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazole-5-carboxamide
CID 166540614
2-[1-[2-[2-[2-[(Z)-C-aminocarbonohydrazonoyl]-4-chlorophenyl]-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]-5-chloro-3-fluorobenzoic acid
CID 176689303
methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate
CID 156790452
5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid
CID 156516738
[1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate
CID 175814708
2-(1-ethyl-4-fluorobenzimidazol-2-yl)-3-fluorophenol
CID 136789662
1-[2-[5-carbamoyl-2-[4-chloro-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-4-methoxybenzimidazol-1-yl]ethyl]-2-[4-chloro-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-4-methoxybenzimidazole-5-carboxamide
CID 156790450
2-(4-methoxyphenyl)-1-methylbenzimidazole-4-carboxamide
CID 10540772
2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxybenzimidazole
CID 10386964
3-fluoro-2-(4-methoxyphenyl)benzaldehyde
CID 135055449
1-ethyl-4-fluorobenzimidazole-2-carboxylic acid
CID 124927269

Frequently Asked Questions

What is the IUPAC name of [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid?
The IUPAC name of [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid (CID 166540572) is [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid.
What is the SMILES notation for [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid?
The canonical SMILES for [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid is C=Nc1c(N(CCn2c(-c3c(F)cccc3P(O)O)nc3c(OC)c(C=O)ccc32)Cc2c(F)cccc2P(O)O)ccc(C(N)=O)c1OC.
What is the InChIKey of [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid?
The InChIKey is PKOWSYUGZADBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O8P2/c1-37-28-23(13-11-19(32(36)42)31(28)48-3)39(16-20-21(34)6-4-8-25(20)49(43)44)14-15-40-24-12-10-18(17-41)30(47-2)29(24)38-33(40)27-22(35)7-5-9-26(27)50(45)46/h4-13,17,43-46H,1,14-16H2,2-3H3,(H2,36,42).
What are the key properties of [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid?
[2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid has a molecular weight of 725.58 g/mol, XLogP of 3.79, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid is sourced from PubChem (CID 166540572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).