3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate

C44H39NO6 — CID 135254020

IUPAC3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C44H39NO6/c1-3-43(46)50-29-9-27-48-37-23-19-35(20-24-37)45(36-21-25-38(26-22-36)49-28-10-30-51-44(47)4-2)34-17-15-32(16-18-34)42-31-33-11-5-6-12-39(33)40-13-7-8-14-41(40)42/h3-8,11-26,31H,1-2,9-10,27-30H2
InChIKeyPLKBXPPBTSFUBQ-UHFFFAOYSA-N
MW677.80 g/mol
LogP10.13
Rot. Bonds16

About 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate

3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate (PubChem CID 135254020) has the molecular formula C44H39NO6 and a molecular weight of 677.80 g/mol. Its IUPAC name is 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate
PubChem CID135254020
Molecular FormulaC44H39NO6
Molecular Weight677.80 g/mol
Exact Mass677.28
IUPAC Name3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C44H39NO6/c1-3-43(46)50-29-9-27-48-37-23-19-35(20-24-37)45(36-21-25-38(26-22-36)49-28-10-30-51-44(47)4-2)34-17-15-32(16-18-34)42-31-33-11-5-6-12-39(33)40-13-7-8-14-41(40)42/h3-8,11-26,31H,1-2,9-10,27-30H2
InChIKeyPLKBXPPBTSFUBQ-UHFFFAOYSA-N
XLogP10.13
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253989
3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253996
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
3-[4-[N-[4-[tert-butyl(dimethyl)silyl]phenyl]-4-[4-[N-[4-[tert-butyl(dimethyl)silyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenyl]anilino]phenoxy]propyl prop-2-enoate
CID 160879601
3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate
CID 170682277
9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 157169498
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
CID 58876598
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate
CID 135254008

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate (CID 135254020) is 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate?
The InChIKey is PLKBXPPBTSFUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39NO6/c1-3-43(46)50-29-9-27-48-37-23-19-35(20-24-37)45(36-21-25-38(26-22-36)49-28-10-30-51-44(47)4-2)34-17-15-32(16-18-34)42-31-33-11-5-6-12-39(33)40-13-7-8-14-41(40)42/h3-8,11-26,31H,1-2,9-10,27-30H2.
What are the key properties of 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate?
3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate has a molecular weight of 677.80 g/mol, XLogP of 10.13, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 135254020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).