2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid

C28H24Cl3F2N3O7S — CID 177238325

IUPAC2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid
SMILESCOCCCN(C=O)c1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)ccc(C(=O)O)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C28H24Cl3F2N3O7S/c1-42-7-3-6-35(13-37)18-8-14-11-36(12-15(14)9-19(18)43-2)26(39)22-20(10-21(28(31,32)33)34-25(22)38)44-24-17(29)5-4-16(23(24)30)27(40)41/h4-5,8-10,13H,3,6-7,11-12H2,1-2H3,(H,34,38)(H,40,41)
InChIKeyFMHOXGHNJBNPNW-UHFFFAOYSA-N
MW690.94 g/mol
LogP5.98
Rot. Bonds12

About 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid

2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid (PubChem CID 177238325) has the molecular formula C28H24Cl3F2N3O7S and a molecular weight of 690.94 g/mol. Its IUPAC name is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid
PubChem CID177238325
Molecular FormulaC28H24Cl3F2N3O7S
Molecular Weight690.94 g/mol
Exact Mass689.04
IUPAC Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid
SMILESCOCCCN(C=O)c1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)ccc(C(=O)O)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C28H24Cl3F2N3O7S/c1-42-7-3-6-35(13-37)18-8-14-11-36(12-15(14)9-19(18)43-2)26(39)22-20(10-21(28(31,32)33)34-25(22)38)44-24-17(29)5-4-16(23(24)30)27(40)41/h4-5,8-10,13H,3,6-7,11-12H2,1-2H3,(H,34,38)(H,40,41)
InChIKeyFMHOXGHNJBNPNW-UHFFFAOYSA-N
XLogP5.98
TPSA129.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.94
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid?
The IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid (CID 177238325) is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid?
The canonical SMILES for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid is COCCCN(C=O)c1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)ccc(C(=O)O)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid?
The InChIKey is FMHOXGHNJBNPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl3F2N3O7S/c1-42-7-3-6-35(13-37)18-8-14-11-36(12-15(14)9-19(18)43-2)26(39)22-20(10-21(28(31,32)33)34-25(22)38)44-24-17(29)5-4-16(23(24)30)27(40)41/h4-5,8-10,13H,3,6-7,11-12H2,1-2H3,(H,34,38)(H,40,41).
What are the key properties of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid?
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid has a molecular weight of 690.94 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-[formyl(3-methoxypropyl)amino]-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 177238325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).