ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate

C30H29NO2 — CID 59464307

IUPACethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c1
InChIInChI=1S/C30H29NO2/c1-2-33-30(32)21-26-14-9-15-28(20-26)27-16-18-29(19-17-27)31(22-24-10-5-3-6-11-24)23-25-12-7-4-8-13-25/h3-20H,2,21-23H2,1H3
InChIKeyFVLMXZDOWKELHF-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.67
Rot. Bonds9

About ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate

ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate (PubChem CID 59464307) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate
PubChem CID59464307
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Nameethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c1
InChIInChI=1S/C30H29NO2/c1-2-33-30(32)21-26-14-9-15-28(20-26)27-16-18-29(19-17-27)31(22-24-10-5-3-6-11-24)23-25-12-7-4-8-13-25/h3-20H,2,21-23H2,1H3
InChIKeyFVLMXZDOWKELHF-UHFFFAOYSA-N
XLogP6.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
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CID 50850714
ethyl 2-[4-(3-hydroxyphenyl)phenyl]acetate
CID 25139319
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
formamide;methyl 2-(3-phenylphenyl)acetate
CID 169199106
ethyl 5-(3-phenylphenyl)pentanoate
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ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate
CID 59639980
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate (CID 59464307) is ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c1.
What is the InChIKey of ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate?
The InChIKey is FVLMXZDOWKELHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2/c1-2-33-30(32)21-26-14-9-15-28(20-26)27-16-18-29(19-17-27)31(22-24-10-5-3-6-11-24)23-25-12-7-4-8-13-25/h3-20H,2,21-23H2,1H3.
What are the key properties of ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate?
ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate has a molecular weight of 435.57 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate is sourced from PubChem (CID 59464307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).