2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile

C32H26N4O5 — CID 170645157

IUPAC2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
SMILES[H]/N=C/c1c(Nc2cc(OC)c(C=O)c(OC)c2)cccc1-c1cccc(-c2nc3cc(CO)cc(C#N)c3o2)c1C
InChIInChI=1S/C32H26N4O5/c1-18-22(6-4-7-23(18)32-36-28-11-19(16-37)10-20(14-33)31(28)41-32)24-8-5-9-27(25(24)15-34)35-21-12-29(39-2)26(17-38)30(13-21)40-3/h4-13,15,17,34-35,37H,16H2,1-3H3/b34-15+
InChIKeyBKJNVJHBQVBESG-PUHLOBNQSA-N
MW546.58 g/mol
LogP6.41
Rot. Bonds9

About 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile

2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 170645157) has the molecular formula C32H26N4O5 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID170645157
Molecular FormulaC32H26N4O5
Molecular Weight546.58 g/mol
Exact Mass546.19
IUPAC Name2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
SMILES[H]/N=C/c1c(Nc2cc(OC)c(C=O)c(OC)c2)cccc1-c1cccc(-c2nc3cc(CO)cc(C#N)c3o2)c1C
InChIInChI=1S/C32H26N4O5/c1-18-22(6-4-7-23(18)32-36-28-11-19(16-37)10-20(14-33)31(28)41-32)24-8-5-9-27(25(24)15-34)35-21-12-29(39-2)26(17-38)30(13-21)40-3/h4-13,15,17,34-35,37H,16H2,1-3H3/b34-15+
InChIKeyBKJNVJHBQVBESG-PUHLOBNQSA-N
XLogP6.41
TPSA141.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
CID 135148316
2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
CID 135148187
N-[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-2-[(E)-3-(3-hydroxypyrrolidin-1-yl)-2-methylprop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide
CID 135176412
4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde
CID 170645134
5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile
CID 139529777
2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
CID 167255354
2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 167062518
2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
CID 139529840
2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
CID 139537565
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485
2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
CID 139537602
2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176366

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile (CID 170645157) is 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile is [H]/N=C/c1c(Nc2cc(OC)c(C=O)c(OC)c2)cccc1-c1cccc(-c2nc3cc(CO)cc(C#N)c3o2)c1C.
What is the InChIKey of 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is BKJNVJHBQVBESG-PUHLOBNQSA-N. The full InChI is InChI=1S/C32H26N4O5/c1-18-22(6-4-7-23(18)32-36-28-11-19(16-37)10-20(14-33)31(28)41-32)24-8-5-9-27(25(24)15-34)35-21-12-29(39-2)26(17-38)30(13-21)40-3/h4-13,15,17,34-35,37H,16H2,1-3H3/b34-15+.
What are the key properties of 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?
2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 546.58 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-formyl-3,5-dimethoxyanilino)-2-methanimidoylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 170645157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).