3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline

C32H23F3N2O — CID 23558227

IUPAC3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline
SMILES[C-]#[N+]/C(=C1/C=C(c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)Oc2ccccc21)C(F)(F)F
InChIInChI=1S/C32H23F3N2O/c1-21-8-6-10-25(18-21)37(26-11-7-9-22(2)19-26)24-16-14-23(15-17-24)30-20-28(31(36-3)32(33,34)35)27-12-4-5-13-29(27)38-30/h4-20H,1-2H3/b31-28-
InChIKeyXCATVYKJSZYGKZ-PNOGMODKSA-N
MW508.54 g/mol
LogP9.40
Rot. Bonds4

About 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline

3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline (PubChem CID 23558227) has the molecular formula C32H23F3N2O and a molecular weight of 508.54 g/mol. Its IUPAC name is 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline.

Molecular Properties

Compound Name3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline
PubChem CID23558227
Molecular FormulaC32H23F3N2O
Molecular Weight508.54 g/mol
Exact Mass508.18
IUPAC Name3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline
SMILES[C-]#[N+]/C(=C1/C=C(c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)Oc2ccccc21)C(F)(F)F
InChIInChI=1S/C32H23F3N2O/c1-21-8-6-10-25(18-21)37(26-11-7-9-22(2)19-26)24-16-14-23(15-17-24)30-20-28(31(36-3)32(33,34)35)27-12-4-5-13-29(27)38-30/h4-20H,1-2H3/b31-28-
InChIKeyXCATVYKJSZYGKZ-PNOGMODKSA-N
XLogP9.40
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline?
The IUPAC name of 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline (CID 23558227) is 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline.
What is the SMILES notation for 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline?
The canonical SMILES for 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline is [C-]#[N+]/C(=C1/C=C(c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)Oc2ccccc21)C(F)(F)F.
What is the InChIKey of 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline?
The InChIKey is XCATVYKJSZYGKZ-PNOGMODKSA-N. The full InChI is InChI=1S/C32H23F3N2O/c1-21-8-6-10-25(18-21)37(26-11-7-9-22(2)19-26)24-16-14-23(15-17-24)30-20-28(31(36-3)32(33,34)35)27-12-4-5-13-29(27)38-30/h4-20H,1-2H3/b31-28-.
What are the key properties of 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline?
3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline has a molecular weight of 508.54 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylphenyl)-N-[4-[(4Z)-4-(2,2,2-trifluoro-1-isocyanoethylidene)chromen-2-yl]phenyl]aniline is sourced from PubChem (CID 23558227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).