4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C30H28F3N3O3 — CID 20726436

IUPAC4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCN1/C(=C/C2C(O)C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C30H28F3N3O3/c1-29(2)21(35(3)20-14-13-16-9-7-8-12-18(16)24(20)29)15-19-25(37)22(26(19)38)23-27(30(31,32)33)34-36(28(23)39)17-10-5-4-6-11-17/h4-15,19,22,25-26,34,37-38H,1-3H3/b21-15+
InChIKeyKTHKGNLJOXQTPP-RCCKNPSSSA-N
MW535.57 g/mol
LogP5.08
Rot. Bonds3

About 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 20726436) has the molecular formula C30H28F3N3O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID20726436
Molecular FormulaC30H28F3N3O3
Molecular Weight535.57 g/mol
Exact Mass535.21
IUPAC Name4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCN1/C(=C/C2C(O)C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C30H28F3N3O3/c1-29(2)21(35(3)20-14-13-16-9-7-8-12-18(16)24(20)29)15-19-25(37)22(26(19)38)23-27(30(31,32)33)34-36(28(23)39)17-10-5-4-6-11-17/h4-15,19,22,25-26,34,37-38H,1-3H3/b21-15+
InChIKeyKTHKGNLJOXQTPP-RCCKNPSSSA-N
XLogP5.08
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 20726436) is 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is CN1/C(=C/C2C(O)C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is KTHKGNLJOXQTPP-RCCKNPSSSA-N. The full InChI is InChI=1S/C30H28F3N3O3/c1-29(2)21(35(3)20-14-13-16-9-7-8-12-18(16)24(20)29)15-19-25(37)22(26(19)38)23-27(30(31,32)33)34-36(28(23)39)17-10-5-4-6-11-17/h4-15,19,22,25-26,34,37-38H,1-3H3/b21-15+.
What are the key properties of 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 535.57 g/mol, XLogP of 5.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dihydroxy-3-[(E)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 20726436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).