2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde

C30H25Cl2F3O4 — CID 130319698

IUPAC2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCC(c1ccc(OC/C(Cc3c(Cl)cccc3Cl)=C(/O)C3CC3)cc1C(F)(F)F)O2
InChIInChI=1S/C30H25Cl2F3O4/c31-25-2-1-3-26(32)23(25)13-20(29(37)18-5-6-18)16-38-21-8-9-22(24(14-21)30(33,34)35)28-11-7-19-12-17(15-36)4-10-27(19)39-28/h1-4,8-10,12,14-15,18,28,37H,5-7,11,13,16H2/b29-20+
InChIKeyQFPGPULEHFSSCG-ZTKZIYFRSA-N
MW577.43 g/mol
LogP8.73
Rot. Bonds8

About 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde

2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde (PubChem CID 130319698) has the molecular formula C30H25Cl2F3O4 and a molecular weight of 577.43 g/mol. Its IUPAC name is 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde
PubChem CID130319698
Molecular FormulaC30H25Cl2F3O4
Molecular Weight577.43 g/mol
Exact Mass576.11
IUPAC Name2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCC(c1ccc(OC/C(Cc3c(Cl)cccc3Cl)=C(/O)C3CC3)cc1C(F)(F)F)O2
InChIInChI=1S/C30H25Cl2F3O4/c31-25-2-1-3-26(32)23(25)13-20(29(37)18-5-6-18)16-38-21-8-9-22(24(14-21)30(33,34)35)28-11-7-19-12-17(15-36)4-10-27(19)39-28/h1-4,8-10,12,14-15,18,28,37H,5-7,11,13,16H2/b29-20+
InChIKeyQFPGPULEHFSSCG-ZTKZIYFRSA-N
XLogP8.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.43
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde?
The IUPAC name of 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde (CID 130319698) is 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde.
What is the SMILES notation for 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde?
The canonical SMILES for 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde is O=Cc1ccc2c(c1)CCC(c1ccc(OC/C(Cc3c(Cl)cccc3Cl)=C(/O)C3CC3)cc1C(F)(F)F)O2.
What is the InChIKey of 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde?
The InChIKey is QFPGPULEHFSSCG-ZTKZIYFRSA-N. The full InChI is InChI=1S/C30H25Cl2F3O4/c31-25-2-1-3-26(32)23(25)13-20(29(37)18-5-6-18)16-38-21-8-9-22(24(14-21)30(33,34)35)28-11-7-19-12-17(15-36)4-10-27(19)39-28/h1-4,8-10,12,14-15,18,28,37H,5-7,11,13,16H2/b29-20+.
What are the key properties of 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde?
2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde has a molecular weight of 577.43 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde is sourced from PubChem (CID 130319698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).