[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

C49H38N2O4 — CID 58520157

IUPAC[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H38N2O4/c1-3-48(52)54-46-31-21-39(22-32-46)37-17-27-41(28-18-37)50(42-29-19-38(20-30-42)40-23-33-47(34-24-40)55-49(53)4-2)35-36-15-25-45(26-16-36)51(43-11-7-5-8-12-43)44-13-9-6-10-14-44/h3-34H,1-2,35H2
InChIKeyRLIGAXSXBOTPKM-UHFFFAOYSA-N
MW718.85 g/mol
LogP12.01
Rot. Bonds13

About [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 58520157) has the molecular formula C49H38N2O4 and a molecular weight of 718.85 g/mol. Its IUPAC name is [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
PubChem CID58520157
Molecular FormulaC49H38N2O4
Molecular Weight718.85 g/mol
Exact Mass718.28
IUPAC Name[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H38N2O4/c1-3-48(52)54-46-31-21-39(22-32-46)37-17-27-41(28-18-37)50(42-29-19-38(20-30-42)40-23-33-47(34-24-40)55-49(53)4-2)35-36-15-25-45(26-16-36)51(43-11-7-5-8-12-43)44-13-9-6-10-14-44/h3-34H,1-2,35H2
InChIKeyRLIGAXSXBOTPKM-UHFFFAOYSA-N
XLogP12.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
[4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate
CID 22089882
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
[4-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963
N,N-diphenyl-4-[4-[4-[(N-phenylanilino)methyl]phenyl]phenyl]aniline
CID 155085132
[4-[(N-benzylanilino)methyl]phenyl] prop-2-enoate
CID 58984007
[4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate
CID 58090228
[4-(N-propylanilino)phenyl] prop-2-enoate
CID 145430713
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794

Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (CID 58520157) is [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is RLIGAXSXBOTPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2O4/c1-3-48(52)54-46-31-21-39(22-32-46)37-17-27-41(28-18-37)50(42-29-19-38(20-30-42)40-23-33-47(34-24-40)55-49(53)4-2)35-36-15-25-45(26-16-36)51(43-11-7-5-8-12-43)44-13-9-6-10-14-44/h3-34H,1-2,35H2.
What are the key properties of [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 718.85 g/mol, XLogP of 12.01, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58520157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).