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

C37H33NO8 — CID 59716165

IUPAC[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(OCOc2ccc(N(c3ccc(COC(=O)C=C)cc3)c3ccc(COC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C37H33NO8/c1-4-35(39)42-23-27-7-13-30(14-8-27)38(31-15-9-28(10-16-31)24-43-36(40)5-2)32-17-21-34(22-18-32)46-26-45-33-19-11-29(12-20-33)25-44-37(41)6-3/h4-22H,1-3,23-26H2
InChIKeyLMYCGXMGNVHPOG-UHFFFAOYSA-N
MW619.67 g/mol
LogP7.26
Rot. Bonds16

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

[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate (PubChem CID 59716165) has the molecular formula C37H33NO8 and a molecular weight of 619.67 g/mol. Its IUPAC name is [4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
PubChem CID59716165
Molecular FormulaC37H33NO8
Molecular Weight619.67 g/mol
Exact Mass619.22
IUPAC Name[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(OCOc2ccc(N(c3ccc(COC(=O)C=C)cc3)c3ccc(COC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C37H33NO8/c1-4-35(39)42-23-27-7-13-30(14-8-27)38(31-15-9-28(10-16-31)24-43-36(40)5-2)32-17-21-34(22-18-32)46-26-45-33-19-11-29(12-20-33)25-44-37(41)6-3/h4-22H,1-3,23-26H2
InChIKeyLMYCGXMGNVHPOG-UHFFFAOYSA-N
XLogP7.26
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate
CID 58937618
[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 22089911
[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-(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-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate
CID 59935337
formaldehyde;2-[4-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 162101397
[4-[N-(4-ethenoxyphenyl)-4-[4-[[4-[4-(4-ethenoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenoxy]methoxy]phenyl]anilino]phenyl] prop-2-enoate
CID 22089897
[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate
CID 90291381
[4-(N-(4-benzoylphenyl)-4-ethenylanilino)phenyl]methyl prop-2-enoate
CID 59935411
[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate
CID 59832766
[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate
CID 134253403

Frequently Asked Questions

What is the IUPAC name of [4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate (CID 59716165) is [4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(OCOc2ccc(N(c3ccc(COC(=O)C=C)cc3)c3ccc(COC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate?
The InChIKey is LMYCGXMGNVHPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33NO8/c1-4-35(39)42-23-27-7-13-30(14-8-27)38(31-15-9-28(10-16-31)24-43-36(40)5-2)32-17-21-34(22-18-32)46-26-45-33-19-11-29(12-20-33)25-44-37(41)6-3/h4-22H,1-3,23-26H2.
What are the key properties of [4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate?
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate has a molecular weight of 619.67 g/mol, XLogP of 7.26, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 59716165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).