2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one

C35H22Cl2IN3O3 — CID 171353994

IUPAC2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one
SMILESCc1ccc2c(c1)oc(=O)c1c(-c3cn(-c4ccccc4)nc3-c3ccccc3)cc(-c3c(O)c(I)c(C)c(Cl)c3Cl)nc12
InChIInChI=1S/C35H22Cl2IN3O3/c1-18-13-14-22-26(15-18)44-35(43)27-23(16-25(39-33(22)27)28-30(37)29(36)19(2)31(38)34(28)42)24-17-41(21-11-7-4-8-12-21)40-32(24)20-9-5-3-6-10-20/h3-17,42H,1-2H3
InChIKeyQPGGNBDJLCRYDG-UHFFFAOYSA-N
MW730.39 g/mol
LogP9.76
Rot. Bonds4

About 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one

2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one (PubChem CID 171353994) has the molecular formula C35H22Cl2IN3O3 and a molecular weight of 730.39 g/mol. Its IUPAC name is 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one
PubChem CID171353994
Molecular FormulaC35H22Cl2IN3O3
Molecular Weight730.39 g/mol
Exact Mass729.01
IUPAC Name2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one
SMILESCc1ccc2c(c1)oc(=O)c1c(-c3cn(-c4ccccc4)nc3-c3ccccc3)cc(-c3c(O)c(I)c(C)c(Cl)c3Cl)nc12
InChIInChI=1S/C35H22Cl2IN3O3/c1-18-13-14-22-26(15-18)44-35(43)27-23(16-25(39-33(22)27)28-30(37)29(36)19(2)31(38)34(28)42)24-17-41(21-11-7-4-8-12-21)40-32(24)20-9-5-3-6-10-20/h3-17,42H,1-2H3
InChIKeyQPGGNBDJLCRYDG-UHFFFAOYSA-N
XLogP9.76
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.39
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one?
The IUPAC name of 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one (CID 171353994) is 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one?
The canonical SMILES for 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one is Cc1ccc2c(c1)oc(=O)c1c(-c3cn(-c4ccccc4)nc3-c3ccccc3)cc(-c3c(O)c(I)c(C)c(Cl)c3Cl)nc12.
What is the InChIKey of 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one?
The InChIKey is QPGGNBDJLCRYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22Cl2IN3O3/c1-18-13-14-22-26(15-18)44-35(43)27-23(16-25(39-33(22)27)28-30(37)29(36)19(2)31(38)34(28)42)24-17-41(21-11-7-4-8-12-21)40-32(24)20-9-5-3-6-10-20/h3-17,42H,1-2H3.
What are the key properties of 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one?
2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one has a molecular weight of 730.39 g/mol, XLogP of 9.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one is sourced from PubChem (CID 171353994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).