4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one

C20H13ClO2S — CID 68886590

IUPAC4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cc2c(s1)-c1cc(Cl)ccc1Oc1ccccc1-2
InChIInChI=1S/C20H13ClO2S/c1-12(22)6-8-14-11-16-15-4-2-3-5-18(15)23-19-9-7-13(21)10-17(19)20(16)24-14/h2-11H,1H3
InChIKeyHROMICXIICYESN-UHFFFAOYSA-N
MW352.84 g/mol
LogP6.44
Rot. Bonds2

About 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one

4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one (PubChem CID 68886590) has the molecular formula C20H13ClO2S and a molecular weight of 352.84 g/mol. Its IUPAC name is 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one
PubChem CID68886590
Molecular FormulaC20H13ClO2S
Molecular Weight352.84 g/mol
Exact Mass352.03
IUPAC Name4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cc2c(s1)-c1cc(Cl)ccc1Oc1ccccc1-2
InChIInChI=1S/C20H13ClO2S/c1-12(22)6-8-14-11-16-15-4-2-3-5-18(15)23-19-9-7-13(21)10-17(19)20(16)24-14/h2-11H,1H3
InChIKeyHROMICXIICYESN-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.84
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one with MolForge

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Related Compounds

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CID 10172781
but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
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4-(4-chloro-2-fluorophenyl)but-3-en-2-one
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3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one
CID 69364022
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
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(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid
CID 172863913
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CID 139199451
9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate
CID 172863912
2-chloro-1-(2-chlorophenoxazin-10-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one?
The IUPAC name of 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one (CID 68886590) is 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one.
What is the SMILES notation for 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one?
The canonical SMILES for 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one is CC(=O)C=Cc1cc2c(s1)-c1cc(Cl)ccc1Oc1ccccc1-2.
What is the InChIKey of 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one?
The InChIKey is HROMICXIICYESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClO2S/c1-12(22)6-8-14-11-16-15-4-2-3-5-18(15)23-19-9-7-13(21)10-17(19)20(16)24-14/h2-11H,1H3.
What are the key properties of 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one?
4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one has a molecular weight of 352.84 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one is sourced from PubChem (CID 68886590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).