5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one

C30H27Cl3N2O4 — CID 88974206

IUPAC5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one
SMILESC=C(/C=C(Cl)\C(=C/C)C1CC1c1ccc2o[nH]c(=O)c2c1)OCC1C(c2c(Cl)cccc2Cl)=NOC1C1CC1
InChIInChI=1S/C30H27Cl3N2O4/c1-3-18(20-13-19(20)17-9-10-26-21(12-17)30(36)35-38-26)25(33)11-15(2)37-14-22-28(34-39-29(22)16-7-8-16)27-23(31)5-4-6-24(27)32/h3-6,9-12,16,19-20,22,29H,2,7-8,13-14H2,1H3,(H,35,36)/b18-3-,25-11+
InChIKeyLIDONFKTQSSLJQ-IFUXRLHCSA-N
MW585.92 g/mol
LogP7.96
Rot. Bonds9

About 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one

5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one (PubChem CID 88974206) has the molecular formula C30H27Cl3N2O4 and a molecular weight of 585.92 g/mol. Its IUPAC name is 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one
PubChem CID88974206
Molecular FormulaC30H27Cl3N2O4
Molecular Weight585.92 g/mol
Exact Mass584.10
IUPAC Name5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one
SMILESC=C(/C=C(Cl)\C(=C/C)C1CC1c1ccc2o[nH]c(=O)c2c1)OCC1C(c2c(Cl)cccc2Cl)=NOC1C1CC1
InChIInChI=1S/C30H27Cl3N2O4/c1-3-18(20-13-19(20)17-9-10-26-21(12-17)30(36)35-38-26)25(33)11-15(2)37-14-22-28(34-39-29(22)16-7-8-16)27-23(31)5-4-6-24(27)32/h3-6,9-12,16,19-20,22,29H,2,7-8,13-14H2,1H3,(H,35,36)/b18-3-,25-11+
InChIKeyLIDONFKTQSSLJQ-IFUXRLHCSA-N
XLogP7.96
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.92
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one?
The IUPAC name of 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one (CID 88974206) is 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one.
What is the SMILES notation for 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one?
The canonical SMILES for 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one is C=C(/C=C(Cl)\C(=C/C)C1CC1c1ccc2o[nH]c(=O)c2c1)OCC1C(c2c(Cl)cccc2Cl)=NOC1C1CC1.
What is the InChIKey of 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one?
The InChIKey is LIDONFKTQSSLJQ-IFUXRLHCSA-N. The full InChI is InChI=1S/C30H27Cl3N2O4/c1-3-18(20-13-19(20)17-9-10-26-21(12-17)30(36)35-38-26)25(33)11-15(2)37-14-22-28(34-39-29(22)16-7-8-16)27-23(31)5-4-6-24(27)32/h3-6,9-12,16,19-20,22,29H,2,7-8,13-14H2,1H3,(H,35,36)/b18-3-,25-11+.
What are the key properties of 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one?
5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one has a molecular weight of 585.92 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2Z,4E)-4-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]hepta-2,4,6-trien-3-yl]cyclopropyl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 88974206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).