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

C29H26Cl2FNO4 — CID 130319490

IUPAC2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde
SMILESNC(/C(COc1ccc(C2CCc3cc(C=O)ccc3O2)c(F)c1)=C(\O)C1CC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H26Cl2FNO4/c30-22-2-1-3-23(31)27(22)28(33)21(29(35)17-5-6-17)15-36-19-8-9-20(24(32)13-19)26-11-7-18-12-16(14-34)4-10-25(18)37-26/h1-4,8-10,12-14,17,26,28,35H,5-7,11,15,33H2/b29-21-
InChIKeyUXJFENIAQPVPAL-ANYBSYGZSA-N
MW542.43 g/mol
LogP7.31
Rot. Bonds8

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

2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde (PubChem CID 130319490) has the molecular formula C29H26Cl2FNO4 and a molecular weight of 542.43 g/mol. Its IUPAC name is 2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde
PubChem CID130319490
Molecular FormulaC29H26Cl2FNO4
Molecular Weight542.43 g/mol
Exact Mass541.12
IUPAC Name2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde
SMILESNC(/C(COc1ccc(C2CCc3cc(C=O)ccc3O2)c(F)c1)=C(\O)C1CC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H26Cl2FNO4/c30-22-2-1-3-23(31)27(22)28(33)21(29(35)17-5-6-17)15-36-19-8-9-20(24(32)13-19)26-11-7-18-12-16(14-34)4-10-25(18)37-26/h1-4,8-10,12-14,17,26,28,35H,5-7,11,15,33H2/b29-21-
InChIKeyUXJFENIAQPVPAL-ANYBSYGZSA-N
XLogP7.31
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.43
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde?
The IUPAC name of 2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde (CID 130319490) is 2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde.
What is the SMILES notation for 2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde?
The canonical SMILES for 2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde is NC(/C(COc1ccc(C2CCc3cc(C=O)ccc3O2)c(F)c1)=C(\O)C1CC1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde?
The InChIKey is UXJFENIAQPVPAL-ANYBSYGZSA-N. The full InChI is InChI=1S/C29H26Cl2FNO4/c30-22-2-1-3-23(31)27(22)28(33)21(29(35)17-5-6-17)15-36-19-8-9-20(24(32)13-19)26-11-7-18-12-16(14-34)4-10-25(18)37-26/h1-4,8-10,12-14,17,26,28,35H,5-7,11,15,33H2/b29-21-.
What are the key properties of 2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde?
2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde has a molecular weight of 542.43 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[amino-(2,6-dichlorophenyl)methyl]-3-cyclopropyl-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carbaldehyde is sourced from PubChem (CID 130319490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).