2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate

C49H43NO6 — CID 22089691

IUPAC2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccc(Cc4ccccc4)cc3)cc2)c2ccc(OCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C49H43NO6/c1-3-48(51)55-33-31-53-45-27-19-40(20-28-45)47(41-21-29-46(30-22-41)54-32-34-56-49(52)4-2)36-39-17-25-44(26-18-39)50(42-13-9-6-10-14-42)43-23-15-38(16-24-43)35-37-11-7-5-8-12-37/h3-30,36H,1-2,31-35H2
InChIKeyKCFCDSUJROKNSZ-UHFFFAOYSA-N
MW741.88 g/mol
LogP10.55
Rot. Bonds18

About 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate

2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate (PubChem CID 22089691) has the molecular formula C49H43NO6 and a molecular weight of 741.88 g/mol. Its IUPAC name is 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
PubChem CID22089691
Molecular FormulaC49H43NO6
Molecular Weight741.88 g/mol
Exact Mass741.31
IUPAC Name2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccc(Cc4ccccc4)cc3)cc2)c2ccc(OCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C49H43NO6/c1-3-48(51)55-33-31-53-45-27-19-40(20-28-45)47(41-21-29-46(30-22-41)54-32-34-56-49(52)4-2)36-39-17-25-44(26-18-39)50(42-13-9-6-10-14-42)43-23-15-38(16-24-43)35-37-11-7-5-8-12-37/h3-30,36H,1-2,31-35H2
InChIKeyKCFCDSUJROKNSZ-UHFFFAOYSA-N
XLogP10.55
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.88
LogP ≤ 510.55
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,2-diphenylethenyl)phenoxy]ethyl prop-2-enoate
CID 167210341
[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 135297284
[4-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
formaldehyde;2-[4-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 162101397
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
[4-[(Z)-2-[4-[4-(hydroxymethyl)-N-[4-(hydroxymethyl)phenyl]anilino]phenyl]-1-phenylethenyl]phenyl]methanol
CID 146521934
2-[4-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642174
N,N-diphenyl-4-[2-phenyl-2-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 68997880
4-[(Z)-2-(4-methoxyphenyl)-2-[4-[(E)-1-(4-methoxyphenyl)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 163788418
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate (CID 22089691) is 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccc(Cc4ccccc4)cc3)cc2)c2ccc(OCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
The InChIKey is KCFCDSUJROKNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43NO6/c1-3-48(51)55-33-31-53-45-27-19-40(20-28-45)47(41-21-29-46(30-22-41)54-32-34-56-49(52)4-2)36-39-17-25-44(26-18-39)50(42-13-9-6-10-14-42)43-23-15-38(16-24-43)35-37-11-7-5-8-12-37/h3-30,36H,1-2,31-35H2.
What are the key properties of 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 741.88 g/mol, XLogP of 10.55, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(N-(4-benzylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 22089691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).