(2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol

C22H29NO — CID 142989512

IUPAC(2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol
SMILESC=N/C(=C(/CO)CCC1=C(CC)CCC=C1CC)c1ccccc1
InChIInChI=1S/C22H29NO/c1-4-17-12-9-13-18(5-2)21(17)15-14-20(16-24)22(23-3)19-10-7-6-8-11-19/h6-8,10-12,24H,3-5,9,13-16H2,1-2H3/b22-20+
InChIKeyGOGYPYMQXRLCHS-LSDHQDQOSA-N
MW323.48 g/mol
LogP5.71
Rot. Bonds8

About (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol

(2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol (PubChem CID 142989512) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol.

Molecular Properties

Compound Name(2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol
PubChem CID142989512
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol
SMILESC=N/C(=C(/CO)CCC1=C(CC)CCC=C1CC)c1ccccc1
InChIInChI=1S/C22H29NO/c1-4-17-12-9-13-18(5-2)21(17)15-14-20(16-24)22(23-3)19-10-7-6-8-11-19/h6-8,10-12,24H,3-5,9,13-16H2,1-2H3/b22-20+
InChIKeyGOGYPYMQXRLCHS-LSDHQDQOSA-N
XLogP5.71
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol
CID 145663129
[4-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]phenyl]methanol
CID 170707361
[3-[1-(Ethylideneamino)-2-methylbut-1-enyl]phenyl]methanol
CID 91079637
(3,3-Diphenyl-5-propylpyrazol-4-yl)methanol
CID 91511343
Phenyl-(3-phenylpropylideneamino)methanol
CID 91802130
(2R)-2-(methylideneamino)-2-phenylethanol
CID 118258496
2-[Isocyano(phenyl)methylidene]butan-1-ol
CID 123572982
(Methylideneamino)-phenylmethanol
CID 129222053
(2Z)-2-[isocyano(phenyl)methylidene]butan-1-ol
CID 140621826
2-(Methylideneamino)-2-phenylethanol
CID 141892967
(3Z)-5-methyl-2-(methylideneamino)-3-phenylhexa-3,5-dien-2-ol
CID 145260531
N-[(E)-1,2-diphenylprop-1-enyl]propan-2-imine;propan-1-ol
CID 169105949

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol?
The IUPAC name of (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol (CID 142989512) is (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol.
What is the SMILES notation for (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol?
The canonical SMILES for (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol is C=N/C(=C(/CO)CCC1=C(CC)CCC=C1CC)c1ccccc1.
What is the InChIKey of (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol?
The InChIKey is GOGYPYMQXRLCHS-LSDHQDQOSA-N. The full InChI is InChI=1S/C22H29NO/c1-4-17-12-9-13-18(5-2)21(17)15-14-20(16-24)22(23-3)19-10-7-6-8-11-19/h6-8,10-12,24H,3-5,9,13-16H2,1-2H3/b22-20+.
What are the key properties of (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol?
(2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol has a molecular weight of 323.48 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2-[(methylideneamino)-phenylmethylidene]butan-1-ol is sourced from PubChem (CID 142989512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).