2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid

C29H31NO4S — CID 70245124

IUPAC2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)C=C(C)c1ccc(SC(c2ccccc2)c2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C29H31NO4S/c1-4-30(5-2)27(31)18-21(3)24-16-17-26(25(19-24)34-20-28(32)33)35-29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19,29H,4-5,20H2,1-3H3,(H,32,33)
InChIKeyJLGPHOFUAWNPSX-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.30
Rot. Bonds11

About 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid

2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid (PubChem CID 70245124) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
PubChem CID70245124
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)C=C(C)c1ccc(SC(c2ccccc2)c2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C29H31NO4S/c1-4-30(5-2)27(31)18-21(3)24-16-17-26(25(19-24)34-20-28(32)33)35-29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19,29H,4-5,20H2,1-3H3,(H,32,33)
InChIKeyJLGPHOFUAWNPSX-UHFFFAOYSA-N
XLogP6.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
CID 67579579
2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
CID 70248081
ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 10839153
2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
CID 54525383
(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide
CID 86757415
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
2-[2-ethoxy-4-[ethyl(phenyl)carbamoyl]phenoxy]acetic acid
CID 119179131
(E)-N,N-diethyl-4-phenylpent-2-enamide
CID 12032852
ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 85366631
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid
CID 70198153

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid (CID 70245124) is 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid is CCN(CC)C(=O)C=C(C)c1ccc(SC(c2ccccc2)c2ccccc2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The InChIKey is JLGPHOFUAWNPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-4-30(5-2)27(31)18-21(3)24-16-17-26(25(19-24)34-20-28(32)33)35-29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19,29H,4-5,20H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid has a molecular weight of 489.64 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 70245124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).