methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

C28H29NO4 — CID 10993939

IUPACmethyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C28H29NO4/c1-20(2)28(31)29(25-7-5-6-21(18-25)10-17-27(30)33-4)19-22-8-11-23(12-9-22)24-13-15-26(32-3)16-14-24/h5-18,20H,19H2,1-4H3/b17-10+
InChIKeyFEDIPMIHWRZNPR-LICLKQGHSA-N
MW443.54 g/mol
LogP5.74
Rot. Bonds8

About methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 10993939) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID10993939
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namemethyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C28H29NO4/c1-20(2)28(31)29(25-7-5-6-21(18-25)10-17-27(30)33-4)19-22-8-11-23(12-9-22)24-13-15-26(32-3)16-14-24/h5-18,20H,19H2,1-4H3/b17-10+
InChIKeyFEDIPMIHWRZNPR-LICLKQGHSA-N
XLogP5.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-{3-[(4-Benzo[1,3]dioxol-5-yl-benzyl)-isobutyryl-amino]-phenyl}-acrylic acid methyl ester
CID 9911971
methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 10003531
Fexarine
CID 10117653
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10436479
6-(4-Dimethylamino-phenyl)-5-(4-methoxy-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10926462
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10939815
(E)-3-{3-[Cyclohexanecarbonyl-(3''-trifluoromethoxy-biphenyl-4-ylmethyl)-amino]-phenyl}-acrylic acid methyl ester
CID 10940474
(E)-3-[3-(Cyclohexanecarbonyl-{4-[(E)-2-(4-methoxy-phenyl)-vinyl]-benzyl}-amino)-phenyl]-acrylic acid methyl ester
CID 11145640
(E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 135304495
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
CID 154684132
1-[3-(4-Methoxyphenyl)acryloyl]-1,2,3,4-tetrahydroquinoline
CID 898165
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10863818

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 10993939) is methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is FEDIPMIHWRZNPR-LICLKQGHSA-N. The full InChI is InChI=1S/C28H29NO4/c1-20(2)28(31)29(25-7-5-6-21(18-25)10-17-27(30)33-4)19-22-8-11-23(12-9-22)24-13-15-26(32-3)16-14-24/h5-18,20H,19H2,1-4H3/b17-10+.
What are the key properties of methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 443.54 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-(4-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10993939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).