[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate

C36H27NO4 — CID 59832766

IUPAC[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C=C)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C36H27NO4/c1-3-33(38)40-22-24-8-16-29(17-9-24)37(30-18-10-25(11-19-30)23-41-34(39)4-2)32-21-15-28-13-12-26-6-5-7-27-14-20-31(32)36(28)35(26)27/h3-21H,1-2,22-23H2
InChIKeyZFRYMNDHZVZLDU-UHFFFAOYSA-N
MW537.62 g/mol
LogP8.51
Rot. Bonds9

About [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate

[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate (PubChem CID 59832766) has the molecular formula C36H27NO4 and a molecular weight of 537.62 g/mol. Its IUPAC name is [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate
PubChem CID59832766
Molecular FormulaC36H27NO4
Molecular Weight537.62 g/mol
Exact Mass537.19
IUPAC Name[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C=C)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C36H27NO4/c1-3-33(38)40-22-24-8-16-29(17-9-24)37(30-18-10-25(11-19-30)23-41-34(39)4-2)32-21-15-28-13-12-26-6-5-7-27-14-20-31(32)36(28)35(26)27/h3-21H,1-2,22-23H2
InChIKeyZFRYMNDHZVZLDU-UHFFFAOYSA-N
XLogP8.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate
CID 59935337
[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 89212965
[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
CID 159481428
CID 159481428
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
[4-(N-(4-benzoylphenyl)-4-ethenylanilino)phenyl]methyl prop-2-enoate
CID 59935411
N-[4-(4-phenylphenyl)phenyl]-N-(4-propylphenyl)pyren-1-amine
CID 59836976
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[4-(N-naphthalen-2-yl-4-prop-2-enoyloxyanilino)phenyl]methyl 2-methylprop-2-enoate
CID 59832740

Frequently Asked Questions

What is the IUPAC name of [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate (CID 59832766) is [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C=C)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate?
The InChIKey is ZFRYMNDHZVZLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO4/c1-3-33(38)40-22-24-8-16-29(17-9-24)37(30-18-10-25(11-19-30)23-41-34(39)4-2)32-21-15-28-13-12-26-6-5-7-27-14-20-31(32)36(28)35(26)27/h3-21H,1-2,22-23H2.
What are the key properties of [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate?
[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate has a molecular weight of 537.62 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 59832766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).