[4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate

C37H31NO4 — CID 89228398

IUPAC[4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(N(c2ccc(OC(=O)C(=C)C)cc2)c2ccc3c4c2CC=C2C=CC=C(C=C3)C24)cc1
InChIInChI=1S/C37H31NO4/c1-23(2)36(39)41-22-25-8-14-29(15-9-25)38(30-16-18-31(19-17-30)42-37(40)24(3)4)33-21-13-28-11-10-26-6-5-7-27-12-20-32(33)35(28)34(26)27/h5-19,21,34H,1,3,20,22H2,2,4H3
InChIKeyUWMKLXHQWKZEPX-UHFFFAOYSA-N
MW553.66 g/mol
LogP8.35
Rot. Bonds8

About [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate

[4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 89228398) has the molecular formula C37H31NO4 and a molecular weight of 553.66 g/mol. Its IUPAC name is [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate
PubChem CID89228398
Molecular FormulaC37H31NO4
Molecular Weight553.66 g/mol
Exact Mass553.23
IUPAC Name[4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(N(c2ccc(OC(=O)C(=C)C)cc2)c2ccc3c4c2CC=C2C=CC=C(C=C3)C24)cc1
InChIInChI=1S/C37H31NO4/c1-23(2)36(39)41-22-25-8-14-29(15-9-25)38(30-16-18-31(19-17-30)42-37(40)24(3)4)33-21-13-28-11-10-26-6-5-7-27-12-20-32(33)35(28)34(26)27/h5-19,21,34H,1,3,20,22H2,2,4H3
InChIKeyUWMKLXHQWKZEPX-UHFFFAOYSA-N
XLogP8.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate
CID 88990249
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CID 59832655
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
[4-(N-naphthalen-2-yl-4-prop-2-enoyloxyanilino)phenyl]methyl 2-methylprop-2-enoate
CID 59832740
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832690
[4-[N-(3-methylphenyl)-4-(propanoyloxymethyl)anilino]phenyl] 2-methylprop-2-enoate
CID 58090188
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-[N-(3,4-dimethylphenyl)-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392120
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
[4-[N-[9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethyl)-N-[4-(2-methylprop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392167
[4-(2-butoxyethoxy)phenyl]methyl 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate (CID 89228398) is [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(N(c2ccc(OC(=O)C(=C)C)cc2)c2ccc3c4c2CC=C2C=CC=C(C=C3)C24)cc1.
What is the InChIKey of [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is UWMKLXHQWKZEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO4/c1-23(2)36(39)41-22-25-8-14-29(15-9-25)38(30-16-18-31(19-17-30)42-37(40)24(3)4)33-21-13-28-11-10-26-6-5-7-27-12-20-32(33)35(28)34(26)27/h5-19,21,34H,1,3,20,22H2,2,4H3.
What are the key properties of [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate?
[4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 553.66 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89228398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).