methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate

C32H34N2O4 — CID 126717027

IUPACmethyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCC(=O)CC2)c1
InChIInChI=1S/C32H34N2O4/c1-33(2)28-16-12-26(13-17-28)25-10-7-24(8-11-25)22-34(32(37)27-14-18-30(35)19-15-27)29-6-4-5-23(21-29)9-20-31(36)38-3/h4-13,16-17,20-21,27H,14-15,18-19,22H2,1-3H3/b20-9+
InChIKeyQOGNYFFFOBMZFO-AWQFTUOYSA-N
MW510.63 g/mol
LogP5.90
Rot. Bonds8

About methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 126717027) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID126717027
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Namemethyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCC(=O)CC2)c1
InChIInChI=1S/C32H34N2O4/c1-33(2)28-16-12-26(13-17-28)25-10-7-24(8-11-25)22-34(32(37)27-14-18-30(35)19-15-27)29-6-4-5-23(21-29)9-20-31(36)38-3/h4-13,16-17,20-21,27H,14-15,18-19,22H2,1-3H3/b20-9+
InChIKeyQOGNYFFFOBMZFO-AWQFTUOYSA-N
XLogP5.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 126717027) is methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCC(=O)CC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is QOGNYFFFOBMZFO-AWQFTUOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-33(2)28-16-12-26(13-17-28)25-10-7-24(8-11-25)22-34(32(37)27-14-18-30(35)19-15-27)29-6-4-5-23(21-29)9-20-31(36)38-3/h4-13,16-17,20-21,27H,14-15,18-19,22H2,1-3H3/b20-9+.
What are the key properties of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 510.63 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126717027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).