[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate

C45H37NO2 — CID 89212965

IUPAC[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(C)cc4)cc3)c3ccc(CC)c4c3ccc3cccc(C)c34)cc2)cc1
InChIInChI=1S/C45H37NO2/c1-5-32-21-29-42(41-28-20-37-9-7-8-31(4)44(37)45(32)41)46(38-22-14-34(15-23-38)33-12-10-30(3)11-13-33)39-24-16-35(17-25-39)36-18-26-40(27-19-36)48-43(47)6-2/h6-29H,2,5H2,1,3-4H3
InChIKeyIPHXYZCVLPTXKK-UHFFFAOYSA-N
MW623.80 g/mol
LogP12.07
Rot. Bonds8

About [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate

[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 89212965) has the molecular formula C45H37NO2 and a molecular weight of 623.80 g/mol. Its IUPAC name is [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate
PubChem CID89212965
Molecular FormulaC45H37NO2
Molecular Weight623.80 g/mol
Exact Mass623.28
IUPAC Name[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(C)cc4)cc3)c3ccc(CC)c4c3ccc3cccc(C)c34)cc2)cc1
InChIInChI=1S/C45H37NO2/c1-5-32-21-29-42(41-28-20-37-9-7-8-31(4)44(37)45(32)41)46(38-22-14-34(15-23-38)33-12-10-30(3)11-13-33)39-24-16-35(17-25-39)36-18-26-40(27-19-36)48-43(47)6-2/h6-29H,2,5H2,1,3-4H3
InChIKeyIPHXYZCVLPTXKK-UHFFFAOYSA-N
XLogP12.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate
CID 58803545
[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520199
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089804
[4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate
CID 88566482
[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate
CID 59832766
[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol
CID 59739434
[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
CID 58520192
[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715

Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate (CID 89212965) is [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(C)cc4)cc3)c3ccc(CC)c4c3ccc3cccc(C)c34)cc2)cc1.
What is the InChIKey of [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is IPHXYZCVLPTXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37NO2/c1-5-32-21-29-42(41-28-20-37-9-7-8-31(4)44(37)45(32)41)46(38-22-14-34(15-23-38)33-12-10-30(3)11-13-33)39-24-16-35(17-25-39)36-18-26-40(27-19-36)48-43(47)6-2/h6-29H,2,5H2,1,3-4H3.
What are the key properties of [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 623.80 g/mol, XLogP of 12.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 89212965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).