4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline

C34H45NO — CID 122582600

IUPAC4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline
SMILESC=c1ccc(=C(c2ccc(OCCCCCCCCCC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C34H45NO/c1-5-8-9-10-11-12-13-14-27-36-33-25-21-31(22-26-33)34(29-17-15-28(4)16-18-29)30-19-23-32(24-20-30)35(6-2)7-3/h15-26H,4-14,27H2,1-3H3
InChIKeyJGPNCMYQEZPZAN-UHFFFAOYSA-N
MW483.74 g/mol
LogP7.71
Rot. Bonds15

About 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline

4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline (PubChem CID 122582600) has the molecular formula C34H45NO and a molecular weight of 483.74 g/mol. Its IUPAC name is 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline
PubChem CID122582600
Molecular FormulaC34H45NO
Molecular Weight483.74 g/mol
Exact Mass483.35
IUPAC Name4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline
SMILESC=c1ccc(=C(c2ccc(OCCCCCCCCCC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C34H45NO/c1-5-8-9-10-11-12-13-14-27-36-33-25-21-31(22-26-33)34(29-17-15-28(4)16-18-29)30-19-23-32(24-20-30)35(6-2)7-3/h15-26H,4-14,27H2,1-3H3
InChIKeyJGPNCMYQEZPZAN-UHFFFAOYSA-N
XLogP7.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N,N-dimethylaniline
CID 19782341
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-dipentoxybenzene
CID 18314717
4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 59296825
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
CID 58428325
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
N-[4-(diethylamino)phenyl]-4-(2-methoxyethoxy)benzamide
CID 15943191
4-octoxybenzenecarbothioic S-acid
CID 54199647

Frequently Asked Questions

What is the IUPAC name of 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline?
The IUPAC name of 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline (CID 122582600) is 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline is C=c1ccc(=C(c2ccc(OCCCCCCCCCC)cc2)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline?
The InChIKey is JGPNCMYQEZPZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO/c1-5-8-9-10-11-12-13-14-27-36-33-25-21-31(22-26-33)34(29-17-15-28(4)16-18-29)30-19-23-32(24-20-30)35(6-2)7-3/h15-26H,4-14,27H2,1-3H3.
What are the key properties of 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline?
4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline has a molecular weight of 483.74 g/mol, XLogP of 7.71, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline is sourced from PubChem (CID 122582600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).