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

C40H50FNO — CID 123830906

IUPAC1-(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
SMILES[H]/N=C1\CCCC(c2ccc(CCC(=C)CC=C(C)C(C=CC(=O)CC3CCC(C)(C)c4ccccc43)=CC)cc2F)CC1
InChIInChI=1S/C40H50FNO/c1-6-31(20-22-35(43)27-33-24-25-40(4,5)38-13-8-7-12-36(33)38)29(3)16-14-28(2)15-17-30-18-23-37(39(41)26-30)32-10-9-11-34(42)21-19-32/h6-8,12-13,16,18,20,22-23,26,32-33,42H,2,9-11,14-15,17,19,21,24-25,27H2,1,3-5H3/b22-20?,29-16?,31-6?,42-34+
InChIKeyKZEZHESBZWBGBV-TYHACOEISA-N
MW579.84 g/mol
LogP11.04
Rot. Bonds11

About 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

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 (PubChem CID 123830906) has the molecular formula C40H50FNO and a molecular weight of 579.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID123830906
Molecular FormulaC40H50FNO
Molecular Weight579.84 g/mol
Exact Mass579.39
IUPAC Name1-(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
SMILES[H]/N=C1\CCCC(c2ccc(CCC(=C)CC=C(C)C(C=CC(=O)CC3CCC(C)(C)c4ccccc43)=CC)cc2F)CC1
InChIInChI=1S/C40H50FNO/c1-6-31(20-22-35(43)27-33-24-25-40(4,5)38-13-8-7-12-36(33)38)29(3)16-14-28(2)15-17-30-18-23-37(39(41)26-30)32-10-9-11-34(42)21-19-32/h6-8,12-13,16,18,20,22-23,26,32-33,42H,2,9-11,14-15,17,19,21,24-25,27H2,1,3-5H3/b22-20?,29-16?,31-6?,42-34+
InChIKeyKZEZHESBZWBGBV-TYHACOEISA-N
XLogP11.04
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.84
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(3-fluoro-4-phenylphenyl)-2-imino-1-phenylpentan-3-one
CID 143527526
(4Z)-6-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[(E)-6-[3-fluoro-4-(4-iminocyclooctyl)phenyl]-4-methylhex-3-enylidene]-5-methylidenecyclohept-2-en-1-one
CID 144225574
3-[3-(1,1-difluoroprop-2-enyl)phenyl]-9-ethyl-8-imino-7-methyl-9,10,11,12-tetrahydro-5H-benzo[10]annulen-6-one
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(1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one
CID 163760450
(2S)-2-(4-fluorophenyl)-3-iminonaphthalene-1,4-dione
CID 7431369
1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one
CID 143783874
(Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one
CID 91614424
(1R,4S,5S,6R,9S,10R,13S)-5-ethyl-5,9,13-trimethyl-6-(2-oxo-2-phenylethanimidoyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 122549048
9-(Cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one
CID 123255330
3-[7-[3-(5-Iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one
CID 123418217
2-[4-[3-(2-iminopropanoyl)-4-methylidenecyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-methyl-4H-benzo[7]annulen-3-one
CID 123424097
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one
CID 123496107

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\CCCC(c2ccc(CCC(=C)CC=C(C)C(C=CC(=O)CC3CCC(C)(C)c4ccccc43)=CC)cc2F)CC1.
What is the InChIKey of 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?
The InChIKey is KZEZHESBZWBGBV-TYHACOEISA-N. The full InChI is InChI=1S/C40H50FNO/c1-6-31(20-22-35(43)27-33-24-25-40(4,5)38-13-8-7-12-36(33)38)29(3)16-14-28(2)15-17-30-18-23-37(39(41)26-30)32-10-9-11-34(42)21-19-32/h6-8,12-13,16,18,20,22-23,26,32-33,42H,2,9-11,14-15,17,19,21,24-25,27H2,1,3-5H3/b22-20?,29-16?,31-6?,42-34+.
What are the key properties of 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?
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 has a molecular weight of 579.84 g/mol, XLogP of 11.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123830906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).