1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate

C37H35NO4 — CID 89094804

IUPAC1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc(N(c2ccc(C(C)OC(=O)C=C)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C37H35NO4/c1-7-35(39)41-24(3)26-13-17-28(18-14-26)38(29-19-15-27(16-20-29)25(4)42-36(40)8-2)30-21-22-32-31-11-9-10-12-33(31)37(5,6)34(32)23-30/h7-25H,1-2H2,3-6H3
InChIKeyOEJVLKSWVSQXGP-UHFFFAOYSA-N
MW557.69 g/mol
LogP9.04
Rot. Bonds9

About 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate

1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate (PubChem CID 89094804) has the molecular formula C37H35NO4 and a molecular weight of 557.69 g/mol. Its IUPAC name is 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
PubChem CID89094804
Molecular FormulaC37H35NO4
Molecular Weight557.69 g/mol
Exact Mass557.26
IUPAC Name1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc(N(c2ccc(C(C)OC(=O)C=C)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C37H35NO4/c1-7-35(39)41-24(3)26-13-17-28(18-14-26)38(29-19-15-27(16-20-29)25(4)42-36(40)8-2)30-21-22-32-31-11-9-10-12-33(31)37(5,6)34(32)23-30/h7-25H,1-2H2,3-6H3
InChIKeyOEJVLKSWVSQXGP-UHFFFAOYSA-N
XLogP9.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate 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

2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
4-[bis(9,9-dimethylfluoren-2-yl)amino]benzaldehyde
CID 58098593
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641
[4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate
CID 139978898
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine
CID 58883844
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-7-propan-2-ylphenanthren-2-amine
CID 59308503
N-(9,9-dimethylfluoren-2-yl)-7,9,9-trimethyl-N-(7,9,9-trimethylfluoren-2-yl)fluoren-2-amine
CID 151367226

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
The IUPAC name of 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate (CID 89094804) is 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate is C=CC(=O)OC(C)c1ccc(N(c2ccc(C(C)OC(=O)C=C)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
The InChIKey is OEJVLKSWVSQXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO4/c1-7-35(39)41-24(3)26-13-17-28(18-14-26)38(29-19-15-27(16-20-29)25(4)42-36(40)8-2)30-21-22-32-31-11-9-10-12-33(31)37(5,6)34(32)23-30/h7-25H,1-2H2,3-6H3.
What are the key properties of 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate has a molecular weight of 557.69 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 89094804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).