(2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal

C32H37NO2 — CID 144517945

IUPAC(2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal
SMILESC=C/C=C(\C=C/CC=C(C)C(=O)/C(C)=C(C=O)/C=C(/C=C)C(=C)C/C=C\C)Nc1ccc(C)cc1
InChIInChI=1S/C32H37NO2/c1-8-11-15-25(5)28(10-3)22-29(23-34)27(7)32(35)26(6)16-12-13-17-30(14-9-2)33-31-20-18-24(4)19-21-31/h8-11,13-14,16-23,33H,2-3,5,12,15H2,1,4,6-7H3/b11-8-,17-13-,26-16?,28-22-,29-27-,30-14+
InChIKeyDHGBIWVIBIKUJE-KHDFKANJSA-N
MW467.65 g/mol
LogP8.09
Rot. Bonds14

About (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal

(2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal (PubChem CID 144517945) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal.

Molecular Properties

Compound Name(2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal
PubChem CID144517945
Molecular FormulaC32H37NO2
Molecular Weight467.65 g/mol
Exact Mass467.28
IUPAC Name(2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal
SMILESC=C/C=C(\C=C/CC=C(C)C(=O)/C(C)=C(C=O)/C=C(/C=C)C(=C)C/C=C\C)Nc1ccc(C)cc1
InChIInChI=1S/C32H37NO2/c1-8-11-15-25(5)28(10-3)22-29(23-34)27(7)32(35)26(6)16-12-13-17-30(14-9-2)33-31-20-18-24(4)19-21-31/h8-11,13-14,16-23,33H,2-3,5,12,15H2,1,4,6-7H3/b11-8-,17-13-,26-16?,28-22-,29-27-,30-14+
InChIKeyDHGBIWVIBIKUJE-KHDFKANJSA-N
XLogP8.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7E,9E,11E)-7,10-bis(ethenyl)-11,14-dimethyl-6-methylidenepentadeca-1,3,7,9,11,14-hexaene;1,4-xylene
CID 142975589
(E)-2-ethenyl-N-(4-methylphenyl)but-2-enamide
CID 20735466
4-N-[(2Z,4E)-7,7-dimethyl-6-methylideneocta-2,4-dien-4-yl]-1-N-[(3E,5Z)-octa-1,3,5-trien-4-yl]benzene-1,4-diamine
CID 174248069
4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane
CID 142614749
4-N-[(2Z,4E)-7,7-dimethyl-6-methylideneocta-2,4-dien-4-yl]-1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene-1,4-diamine
CID 174248166
S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate
CID 155719046
N-buta-1,3-dien-2-yl-4-methylaniline
CID 143234839
N-buta-1,3-dien-2-yl-4-methylaniline;ethane
CID 143234838
N-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylaniline
CID 177135056
N-(4-methylphenyl)acetamide
CID 7684
1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea
CID 115629212
4-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline
CID 142340608

Frequently Asked Questions

What is the IUPAC name of (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal?
The IUPAC name of (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal (CID 144517945) is (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal.
What is the SMILES notation for (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal?
The canonical SMILES for (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal is C=C/C=C(\C=C/CC=C(C)C(=O)/C(C)=C(C=O)/C=C(/C=C)C(=C)C/C=C\C)Nc1ccc(C)cc1.
What is the InChIKey of (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal?
The InChIKey is DHGBIWVIBIKUJE-KHDFKANJSA-N. The full InChI is InChI=1S/C32H37NO2/c1-8-11-15-25(5)28(10-3)22-29(23-34)27(7)32(35)26(6)16-12-13-17-30(14-9-2)33-31-20-18-24(4)19-21-31/h8-11,13-14,16-23,33H,2-3,5,12,15H2,1,4,6-7H3/b11-8-,17-13-,26-16?,28-22-,29-27-,30-14+.
What are the key properties of (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal?
(2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal has a molecular weight of 467.65 g/mol, XLogP of 8.09, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,8Z,10E)-2-[(1Z,5Z)-2-ethenyl-3-methylidenehepta-1,5-dienyl]-3,5-dimethyl-10-(4-methylanilino)-4-oxotrideca-2,5,8,10,12-pentaenal is sourced from PubChem (CID 144517945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).