[4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol

C22H23NO2 — CID 67245987

IUPAC[4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol
SMILESCc1ccc(N(C2C=CC(=CO)C=C2)C2C=CC(=CO)C=C2)cc1C
InChIInChI=1S/C22H23NO2/c1-16-3-8-22(13-17(16)2)23(20-9-4-18(14-24)5-10-20)21-11-6-19(15-25)7-12-21/h3-15,20-21,24-25H,1-2H3/b18-14-,19-15-
InChIKeyLEFIEHWIIMASJA-DJTQBEGKSA-N
MW333.43 g/mol
LogP4.98
Rot. Bonds3

About [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol

[4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol (PubChem CID 67245987) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol.

Molecular Properties

Compound Name[4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol
PubChem CID67245987
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name[4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol
SMILESCc1ccc(N(C2C=CC(=CO)C=C2)C2C=CC(=CO)C=C2)cc1C
InChIInChI=1S/C22H23NO2/c1-16-3-8-22(13-17(16)2)23(20-9-4-18(14-24)5-10-20)21-11-6-19(15-25)7-12-21/h3-15,20-21,24-25H,1-2H3/b18-14-,19-15-
InChIKeyLEFIEHWIIMASJA-DJTQBEGKSA-N
XLogP4.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol?
The IUPAC name of [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol (CID 67245987) is [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol.
What is the SMILES notation for [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol?
The canonical SMILES for [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol is Cc1ccc(N(C2C=CC(=CO)C=C2)C2C=CC(=CO)C=C2)cc1C.
What is the InChIKey of [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol?
The InChIKey is LEFIEHWIIMASJA-DJTQBEGKSA-N. The full InChI is InChI=1S/C22H23NO2/c1-16-3-8-22(13-17(16)2)23(20-9-4-18(14-24)5-10-20)21-11-6-19(15-25)7-12-21/h3-15,20-21,24-25H,1-2H3/b18-14-,19-15-.
What are the key properties of [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol?
[4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol has a molecular weight of 333.43 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol is sourced from PubChem (CID 67245987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).