ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate

C31H35NO5 — CID 10839153

IUPACethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(/C(C)=C/C(=O)N(CC)CC)ccc1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35NO5/c1-5-32(6-2)29(33)20-23(4)26-18-19-27(28(21-26)36-22-30(34)35-7-3)37-31(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-21,31H,5-7,22H2,1-4H3/b23-20+
InChIKeyBLTGCRIFUUNELS-BSYVCWPDSA-N
MW501.62 g/mol
LogP6.07
Rot. Bonds12

About ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate

ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate (PubChem CID 10839153) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
PubChem CID10839153
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Nameethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(/C(C)=C/C(=O)N(CC)CC)ccc1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35NO5/c1-5-32(6-2)29(33)20-23(4)26-18-19-27(28(21-26)36-22-30(34)35-7-3)37-31(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-21,31H,5-7,22H2,1-4H3/b23-20+
InChIKeyBLTGCRIFUUNELS-BSYVCWPDSA-N
XLogP6.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
CID 70248081
2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 70245124
2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
CID 54525383
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
CID 67579579
(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide
CID 86757415
2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 142006795
2-[4-(2-aminoacetyl)-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 23356773
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 85366631
1-(4-benzhydryloxy-3-hydroxyphenyl)ethanone
CID 10781818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate (CID 10839153) is ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate is CCOC(=O)COc1cc(/C(C)=C/C(=O)N(CC)CC)ccc1OC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate?
The InChIKey is BLTGCRIFUUNELS-BSYVCWPDSA-N. The full InChI is InChI=1S/C31H35NO5/c1-5-32(6-2)29(33)20-23(4)26-18-19-27(28(21-26)36-22-30(34)35-7-3)37-31(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-21,31H,5-7,22H2,1-4H3/b23-20+.
What are the key properties of ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate?
ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate has a molecular weight of 501.62 g/mol, XLogP of 6.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate is sourced from PubChem (CID 10839153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).