2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one

C29H25NO2 — CID 123424097

IUPAC2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one
SMILES[H]/N=C(\C)C(=O)C1C=C(c2ccc(C3=CC4=CC=C=C(C)C=C4CC3=O)c(C)c2)C=CC1=C
InChIInChI=1S/C29H25NO2/c1-17-6-5-7-21-15-27(28(31)16-24(21)12-17)25-11-10-22(13-19(25)3)23-9-8-18(2)26(14-23)29(32)20(4)30/h5,7-15,26,30H,2,16H2,1,3-4H3/b30-20+
InChIKeyVJWSNKXNETWRBU-TWKHWXDSSA-N
MW419.52 g/mol
LogP6.05
Rot. Bonds4

About 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one

2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one (PubChem CID 123424097) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one.

Molecular Properties

Compound Name2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one
PubChem CID123424097
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one
SMILES[H]/N=C(\C)C(=O)C1C=C(c2ccc(C3=CC4=CC=C=C(C)C=C4CC3=O)c(C)c2)C=CC1=C
InChIInChI=1S/C29H25NO2/c1-17-6-5-7-21-15-27(28(31)16-24(21)12-17)25-11-10-22(13-19(25)3)23-9-8-18(2)26(14-23)29(32)20(4)30/h5,7-15,26,30H,2,16H2,1,3-4H3/b30-20+
InChIKeyVJWSNKXNETWRBU-TWKHWXDSSA-N
XLogP6.05
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 139597720
2-Diazo-1-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione
CID 101594243
Anthraquinonediimine
CID 100919218
Phenanthrenchinonimid
CID 129633601
Anthrachinonimine
CID 129638260
3-Imino-2-[4-methyl-3-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
CID 57061320
3-Imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
CID 57285368
(11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one
CID 123173930
2-Imino-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 123661507
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-5-ethylidene-11-[3-fluoro-4-(4-iminocycloheptyl)phenyl]-6-methyl-9-methylideneundeca-3,6-dien-2-one
CID 123830906
1-[4-[11-[2-(1-fluorocyclohexyl)ethyl]-3-[(Z)-4-methyl-2-oxohex-3-en-3-yl]-9-bicyclo[6.5.0]trideca-1,3,6,7,9-pentaenyl]phenyl]-1-imino-4-methylhex-4-en-3-one
CID 124034518
7-fluoro-2-imino-9-methyl-5-phenyl-4,4a,4b,5-tetrahydro-3H-fluoren-1-one
CID 144567873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one?
The IUPAC name of 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one (CID 123424097) is 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one.
What is the SMILES notation for 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one?
The canonical SMILES for 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one is [H]/N=C(\C)C(=O)C1C=C(c2ccc(C3=CC4=CC=C=C(C)C=C4CC3=O)c(C)c2)C=CC1=C.
What is the InChIKey of 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one?
The InChIKey is VJWSNKXNETWRBU-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H25NO2/c1-17-6-5-7-21-15-27(28(31)16-24(21)12-17)25-11-10-22(13-19(25)3)23-9-8-18(2)26(14-23)29(32)20(4)30/h5,7-15,26,30H,2,16H2,1,3-4H3/b30-20+.
What are the key properties of 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one?
2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one has a molecular weight of 419.52 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one is sourced from PubChem (CID 123424097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).