2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one

C50H79NO2 — CID 146539646

IUPAC2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCC(CC)CC(C=c1ccc(=C2C(=O)C(c3ccc(N(CC(CC)CCCC)CC(CC)CCCC)cc3)=C2O)cc1)CC(CC)CCCC
InChIInChI=1S/C50H79NO2/c1-9-17-21-38(13-5)33-43(34-39(14-6)22-18-10-2)35-42-25-27-44(28-26-42)47-49(52)48(50(47)53)45-29-31-46(32-30-45)51(36-40(15-7)23-19-11-3)37-41(16-8)24-20-12-4/h25-32,35,38-41,43,52H,9-24,33-34,36-37H2,1-8H3/b42-35-,47-44-
InChIKeySWVFRWMBTYFVRZ-QMSSJTTFSA-N
MW726.19 g/mol
LogP13.24
Rot. Bonds27

About 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one

2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 146539646) has the molecular formula C50H79NO2 and a molecular weight of 726.19 g/mol. Its IUPAC name is 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one
PubChem CID146539646
Molecular FormulaC50H79NO2
Molecular Weight726.19 g/mol
Exact Mass725.61
IUPAC Name2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCC(CC)CC(C=c1ccc(=C2C(=O)C(c3ccc(N(CC(CC)CCCC)CC(CC)CCCC)cc3)=C2O)cc1)CC(CC)CCCC
InChIInChI=1S/C50H79NO2/c1-9-17-21-38(13-5)33-43(34-39(14-6)22-18-10-2)35-42-25-27-44(28-26-42)47-49(52)48(50(47)53)45-29-31-46(32-30-45)51(36-40(15-7)23-19-11-3)37-41(16-8)24-20-12-4/h25-32,35,38-41,43,52H,9-24,33-34,36-37H2,1-8H3/b42-35-,47-44-
InChIKeySWVFRWMBTYFVRZ-QMSSJTTFSA-N
XLogP13.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.19
LogP ≤ 513.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl(2-ethylhexyl)amino]benzaldehyde
CID 87492667
4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one
CID 147355520
4-ethoxy-N,N-bis(2-ethylhexyl)aniline
CID 59373143
(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 134386028
[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate
CID 139908339
N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide
CID 169045315
N-(2-ethylhexoxy)-N-(4-methylphenyl)formamide
CID 174572163
N-(2-ethylhexyl)-4-[ethylsulfonyl(methyl)amino]benzamide
CID 133229169
(5E)-3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 59909142
3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 74009653
3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one
CID 68505520
N-chloro-N-(2-ethylhexyl)benzamide
CID 150667226

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one (CID 146539646) is 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one is CCCCC(CC)CC(C=c1ccc(=C2C(=O)C(c3ccc(N(CC(CC)CCCC)CC(CC)CCCC)cc3)=C2O)cc1)CC(CC)CCCC.
What is the InChIKey of 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is SWVFRWMBTYFVRZ-QMSSJTTFSA-N. The full InChI is InChI=1S/C50H79NO2/c1-9-17-21-38(13-5)33-43(34-39(14-6)22-18-10-2)35-42-25-27-44(28-26-42)47-49(52)48(50(47)53)45-29-31-46(32-30-45)51(36-40(15-7)23-19-11-3)37-41(16-8)24-20-12-4/h25-32,35,38-41,43,52H,9-24,33-34,36-37H2,1-8H3/b42-35-,47-44-.
What are the key properties of 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one?
2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 726.19 g/mol, XLogP of 13.24, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 146539646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).