[4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate

C43H37NO4 — CID 59899796

IUPAC[4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate
SMILESC=COCCc1ccc(N(c2ccc(OC(=O)C=C)cc2)c2c3ccccc3c(C=Cc3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C43H37NO4/c1-4-42(45)48-36-26-22-34(23-27-36)44(33-20-15-32(16-21-33)29-30-46-5-2)43-40-13-9-7-11-37(40)39(38-12-8-10-14-41(38)43)28-19-31-17-24-35(25-18-31)47-6-3/h4-5,7-28H,1-2,6,29-30H2,3H3
InChIKeyGYQVGDVVBJTFRH-UHFFFAOYSA-N
MW631.77 g/mol
LogP10.83
Rot. Bonds13

About [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate

[4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate (PubChem CID 59899796) has the molecular formula C43H37NO4 and a molecular weight of 631.77 g/mol. Its IUPAC name is [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate
PubChem CID59899796
Molecular FormulaC43H37NO4
Molecular Weight631.77 g/mol
Exact Mass631.27
IUPAC Name[4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate
SMILESC=COCCc1ccc(N(c2ccc(OC(=O)C=C)cc2)c2c3ccccc3c(C=Cc3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C43H37NO4/c1-4-42(45)48-36-26-22-34(23-27-36)44(33-20-15-32(16-21-33)29-30-46-5-2)43-40-13-9-7-11-37(40)39(38-12-8-10-14-41(38)43)28-19-31-17-24-35(25-18-31)47-6-3/h4-5,7-28H,1-2,6,29-30H2,3H3
InChIKeyGYQVGDVVBJTFRH-UHFFFAOYSA-N
XLogP10.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166
[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate
CID 59302149
[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenoxy]ethyl prop-2-enoate;2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate;3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]propyl prop-2-enoate;2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate;2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl prop-2-enoate;3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propyl prop-2-enoate;[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl] prop-2-enoate;[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl] prop-2-enoate
CID 158760784
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-diphenylaniline
CID 70499270
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-bis[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]aniline
CID 122211085
2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
CID 130373833
[4-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
N-(4-ethoxyphenyl)-10-[10-(N-(4-ethoxyphenyl)anilino)anthracen-9-yl]-N-phenylanthracen-9-amine
CID 11984452
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
[4-(N-propylanilino)phenyl] prop-2-enoate
CID 145430713

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate (CID 59899796) is [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate is C=COCCc1ccc(N(c2ccc(OC(=O)C=C)cc2)c2c3ccccc3c(C=Cc3ccc(OCC)cc3)c3ccccc23)cc1.
What is the InChIKey of [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate?
The InChIKey is GYQVGDVVBJTFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37NO4/c1-4-42(45)48-36-26-22-34(23-27-36)44(33-20-15-32(16-21-33)29-30-46-5-2)43-40-13-9-7-11-37(40)39(38-12-8-10-14-41(38)43)28-19-31-17-24-35(25-18-31)47-6-3/h4-5,7-28H,1-2,6,29-30H2,3H3.
What are the key properties of [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate?
[4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate has a molecular weight of 631.77 g/mol, XLogP of 10.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate is sourced from PubChem (CID 59899796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).