3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal

C31H25Cl2NO6 — CID 89222100

IUPAC3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal
SMILESCC(C)C1=C(COc2ccc(-c3ccc4oc(C(=O)CC=O)cc(=O)c4c3)cc2)C(c2c(Cl)cccc2Cl)NO1
InChIInChI=1S/C31H25Cl2NO6/c1-17(2)31-22(30(34-40-31)29-23(32)4-3-5-24(29)33)16-38-20-9-6-18(7-10-20)19-8-11-27-21(14-19)26(37)15-28(39-27)25(36)12-13-35/h3-11,13-15,17,30,34H,12,16H2,1-2H3
InChIKeyDGPPTCMHTVYJGB-UHFFFAOYSA-N
MW578.45 g/mol
LogP7.10
Rot. Bonds9

About 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal

3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal (PubChem CID 89222100) has the molecular formula C31H25Cl2NO6 and a molecular weight of 578.45 g/mol. Its IUPAC name is 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal.

Molecular Properties

Compound Name3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal
PubChem CID89222100
Molecular FormulaC31H25Cl2NO6
Molecular Weight578.45 g/mol
Exact Mass577.11
IUPAC Name3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal
SMILESCC(C)C1=C(COc2ccc(-c3ccc4oc(C(=O)CC=O)cc(=O)c4c3)cc2)C(c2c(Cl)cccc2Cl)NO1
InChIInChI=1S/C31H25Cl2NO6/c1-17(2)31-22(30(34-40-31)29-23(32)4-3-5-24(29)33)16-38-20-9-6-18(7-10-20)19-8-11-27-21(14-19)26(37)15-28(39-27)25(36)12-13-35/h3-11,13-15,17,30,34H,12,16H2,1-2H3
InChIKeyDGPPTCMHTVYJGB-UHFFFAOYSA-N
XLogP7.10
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.45
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal?
The IUPAC name of 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal (CID 89222100) is 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal.
What is the SMILES notation for 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal?
The canonical SMILES for 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal is CC(C)C1=C(COc2ccc(-c3ccc4oc(C(=O)CC=O)cc(=O)c4c3)cc2)C(c2c(Cl)cccc2Cl)NO1.
What is the InChIKey of 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal?
The InChIKey is DGPPTCMHTVYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2NO6/c1-17(2)31-22(30(34-40-31)29-23(32)4-3-5-24(29)33)16-38-20-9-6-18(7-10-20)19-8-11-27-21(14-19)26(37)15-28(39-27)25(36)12-13-35/h3-11,13-15,17,30,34H,12,16H2,1-2H3.
What are the key properties of 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal?
3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal has a molecular weight of 578.45 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-4-oxochromen-2-yl]-3-oxopropanal is sourced from PubChem (CID 89222100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).