methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate

C50H42N2O6 — CID 58098240

IUPACmethyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate
SMILESCOC(=O)/C(C#Cc1ccc(N(c2ccc(C)cc2)c2ccc(OC)cc2)cc1)=C(\C#Cc1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(C)=O
InChIInChI=1S/C50H42N2O6/c1-35-7-15-39(16-8-35)51(42-21-27-45(55-3)28-22-42)40-19-11-38(12-20-40)14-34-49(50(54)58-6)48(36(2)53)33-13-37-9-17-41(18-10-37)52(43-23-29-46(56-4)30-24-43)44-25-31-47(57-5)32-26-44/h7-12,15-32H,1-6H3/b49-48+
InChIKeyBNXISRMXDMQATK-DSIMXMMZSA-N
MW766.89 g/mol
LogP10.42
Rot. Bonds11

About methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate

methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate (PubChem CID 58098240) has the molecular formula C50H42N2O6 and a molecular weight of 766.89 g/mol. Its IUPAC name is methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate.

Molecular Properties

Compound Namemethyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate
PubChem CID58098240
Molecular FormulaC50H42N2O6
Molecular Weight766.89 g/mol
Exact Mass766.30
IUPAC Namemethyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate
SMILESCOC(=O)/C(C#Cc1ccc(N(c2ccc(C)cc2)c2ccc(OC)cc2)cc1)=C(\C#Cc1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(C)=O
InChIInChI=1S/C50H42N2O6/c1-35-7-15-39(16-8-35)51(42-21-27-45(55-3)28-22-42)40-19-11-38(12-20-40)14-34-49(50(54)58-6)48(36(2)53)33-13-37-9-17-41(18-10-37)52(43-23-29-46(56-4)30-24-43)44-25-31-47(57-5)32-26-44/h7-12,15-32H,1-6H3/b49-48+
InChIKeyBNXISRMXDMQATK-DSIMXMMZSA-N
XLogP10.42
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.89
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid
CID 87646415
4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102430316
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
methyl 4-(4-methylphenyl)-2-oxobut-3-ynoate
CID 118648351
N-[4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-bis[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 161292893
N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide
CID 156781325
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol
CID 102296106
1-[(4-methoxyphenyl)carbamoyl]-1,3-bis(4-methylphenyl)urea
CID 102245871
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate?
The IUPAC name of methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate (CID 58098240) is methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate.
What is the SMILES notation for methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate?
The canonical SMILES for methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate is COC(=O)/C(C#Cc1ccc(N(c2ccc(C)cc2)c2ccc(OC)cc2)cc1)=C(\C#Cc1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(C)=O.
What is the InChIKey of methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate?
The InChIKey is BNXISRMXDMQATK-DSIMXMMZSA-N. The full InChI is InChI=1S/C50H42N2O6/c1-35-7-15-39(16-8-35)51(42-21-27-45(55-3)28-22-42)40-19-11-38(12-20-40)14-34-49(50(54)58-6)48(36(2)53)33-13-37-9-17-41(18-10-37)52(43-23-29-46(56-4)30-24-43)44-25-31-47(57-5)32-26-44/h7-12,15-32H,1-6H3/b49-48+.
What are the key properties of methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate?
methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate has a molecular weight of 766.89 g/mol, XLogP of 10.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate is sourced from PubChem (CID 58098240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).