[5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate

C26H20ClFN2O4S — CID 136622774

IUPAC[5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate
SMILESCc1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)s3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1
InChIInChI=1S/C26H20ClFN2O4S/c1-15-12-18(10-11-29-15)23(30-33)14-21(20-7-6-19(27)13-22(20)28)16-2-4-17(5-3-16)24-8-9-25(35-24)34-26(31)32/h2-13,21,33H,14H2,1H3,(H,31,32)/b30-23+
InChIKeyVUDKIUAFQJVNEQ-JJKYIXSRSA-N
MW510.97 g/mol
LogP7.37
Rot. Bonds7

About [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate

[5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 136622774) has the molecular formula C26H20ClFN2O4S and a molecular weight of 510.97 g/mol. Its IUPAC name is [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate
PubChem CID136622774
Molecular FormulaC26H20ClFN2O4S
Molecular Weight510.97 g/mol
Exact Mass510.08
IUPAC Name[5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate
SMILESCc1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)s3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1
InChIInChI=1S/C26H20ClFN2O4S/c1-15-12-18(10-11-29-15)23(30-33)14-21(20-7-6-19(27)13-22(20)28)16-2-4-17(5-3-16)24-8-9-25(35-24)34-26(31)32/h2-13,21,33H,14H2,1H3,(H,31,32)/b30-23+
InChIKeyVUDKIUAFQJVNEQ-JJKYIXSRSA-N
XLogP7.37
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
CID 136622779
2-chloro-4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 173039078
ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate
CID 154041474
2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
CID 173006428
3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666708
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 159290468
N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine
CID 154041518
4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide
CID 154041522
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 173039126
methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
CID 173039146

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate (CID 136622774) is [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate is Cc1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)s3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1.
What is the InChIKey of [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is VUDKIUAFQJVNEQ-JJKYIXSRSA-N. The full InChI is InChI=1S/C26H20ClFN2O4S/c1-15-12-18(10-11-29-15)23(30-33)14-21(20-7-6-19(27)13-22(20)28)16-2-4-17(5-3-16)24-8-9-25(35-24)34-26(31)32/h2-13,21,33H,14H2,1H3,(H,31,32)/b30-23+.
What are the key properties of [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate?
[5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 510.97 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 136622774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).