(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

C26H23NO4S — CID 170694508

IUPAC(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCCCSc3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C26H23NO4S/c1-29-21-12-7-19(8-13-21)9-16-24(28)20-10-14-22(15-11-20)30-17-4-18-32-26-27-23-5-2-3-6-25(23)31-26/h2-3,5-16H,4,17-18H2,1H3/b16-9+
InChIKeyCGSRZZUGZBYSQJ-CXUHLZMHSA-N
MW445.54 g/mol
LogP6.29
Rot. Bonds10

About (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 170694508) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID170694508
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCCCSc3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C26H23NO4S/c1-29-21-12-7-19(8-13-21)9-16-24(28)20-10-14-22(15-11-20)30-17-4-18-32-26-27-23-5-2-3-6-25(23)31-26/h2-3,5-16H,4,17-18H2,1H3/b16-9+
InChIKeyCGSRZZUGZBYSQJ-CXUHLZMHSA-N
XLogP6.29
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 141394286
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
(E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one
CID 167530598
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
CID 804062
(E)-1-(4-methoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 10935131
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10206781

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 170694508) is (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OCCCSc3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is CGSRZZUGZBYSQJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-29-21-12-7-19(8-13-21)9-16-24(28)20-10-14-22(15-11-20)30-17-4-18-32-26-27-23-5-2-3-6-25(23)31-26/h2-3,5-16H,4,17-18H2,1H3/b16-9+.
What are the key properties of (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 445.54 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 170694508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).