[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate

C27H25NO4 — CID 59832655

IUPAC[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(C)cc2)c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-5-26(29)31-18-21-8-12-23(13-9-21)28(22-10-6-20(4)7-11-22)24-14-16-25(17-15-24)32-27(30)19(2)3/h5-17H,1-2,18H2,3-4H3
InChIKeyPHKDZVLFKSBCAJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP6.18
Rot. Bonds8

About [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate

[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate (PubChem CID 59832655) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
PubChem CID59832655
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(C)cc2)c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-5-26(29)31-18-21-8-12-23(13-9-21)28(22-10-6-20(4)7-11-22)24-14-16-25(17-15-24)32-27(30)19(2)3/h5-17H,1-2,18H2,3-4H3
InChIKeyPHKDZVLFKSBCAJ-UHFFFAOYSA-N
XLogP6.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 56.18
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-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methyl prop-2-enoate;[4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 161314193
[4-(N-naphthalen-2-yl-4-prop-2-enoyloxyanilino)phenyl]methyl 2-methylprop-2-enoate
CID 59832740
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
[4-[N-(3-methylphenyl)-4-(propanoyloxymethyl)anilino]phenyl] 2-methylprop-2-enoate
CID 58090188
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenoxy]methyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219776
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628388
[4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 58961751
[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] prop-2-enoate;[3-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 157164623
[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate
CID 90291381
[4-(4-methyl-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]anilino)phenyl]methanol;[4-(4-methyl-N-[4-[(E)-2-[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl]ethenyl]phenyl]anilino)phenyl]methyl prop-2-enoate;prop-2-enoyl chloride
CID 90823968

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate (CID 59832655) is [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate is C=CC(=O)OCc1ccc(N(c2ccc(C)cc2)c2ccc(OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate?
The InChIKey is PHKDZVLFKSBCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-5-26(29)31-18-21-8-12-23(13-9-21)28(22-10-6-20(4)7-11-22)24-14-16-25(17-15-24)32-27(30)19(2)3/h5-17H,1-2,18H2,3-4H3.
What are the key properties of [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate?
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate has a molecular weight of 427.50 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59832655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).