azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate

C31H23Cl2NO4 — CID 159614653

IUPACazane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate
SMILESClc1cccc2ccc3c4ccccc4oc3c12.N.O.O=Cc1cccc(Cl)c1-c1cc2ccccc2o1
InChIInChI=1S/C16H9ClO.C15H9ClO2.H3N.H2O/c17-13-6-3-4-10-8-9-12-11-5-1-2-7-14(11)18-16(12)15(10)13;16-12-6-3-5-11(9-17)15(12)14-8-10-4-1-2-7-13(10)18-14;;/h2*1-9H;1H3;1H2
InChIKeyCCYMMUFZPGNFFN-UHFFFAOYSA-N
MW544.43 g/mol
LogP9.30
Rot. Bonds2

About azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate

azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate (PubChem CID 159614653) has the molecular formula C31H23Cl2NO4 and a molecular weight of 544.43 g/mol. Its IUPAC name is azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate.

Molecular Properties

Compound Nameazane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate
PubChem CID159614653
Molecular FormulaC31H23Cl2NO4
Molecular Weight544.43 g/mol
Exact Mass543.10
IUPAC Nameazane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate
SMILESClc1cccc2ccc3c4ccccc4oc3c12.N.O.O=Cc1cccc(Cl)c1-c1cc2ccccc2o1
InChIInChI=1S/C16H9ClO.C15H9ClO2.H3N.H2O/c17-13-6-3-4-10-8-9-12-11-5-1-2-7-14(11)18-16(12)15(10)13;16-12-6-3-5-11(9-17)15(12)14-8-10-4-1-2-7-13(10)18-14;;/h2*1-9H;1H3;1H2
InChIKeyCCYMMUFZPGNFFN-UHFFFAOYSA-N
XLogP9.30
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-dibenzofuran-4-ylnaphthalene-2-carbaldehyde
CID 146209946
2-(1-benzofuran-2-yl)-6-chlorobenzaldehyde
CID 170403113
4-[4-[10-(1-benzofuran-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 177094657
3-(2,6-dichlorophenyl)benzo[f]chromen-1-one
CID 56833936
2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran
CID 59601077
1-chloronaphtho[1,2-b][1]benzofuran;2-(3-methylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 161145505
2-pyren-1-yl-1-benzofuran
CID 59390386
2,4,6-tris(naphtho[1,2-b][1]benzofuran-1-yl)-1,3,5-triazine
CID 146658795
7-chloro-5-dibenzofuran-4-ylnaphtho[1,2-b][1]benzofuran
CID 167440876
3-[(2-chlorophenyl)methylideneamino]chromen-2-one
CID 15930947
2-(10-dibenzofuran-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176744869
8,24-dichloro-3,19-dioxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4(9),5,7,12,14,16,20(25),21,23-undecaene-10,26-dione
CID 148551813

Frequently Asked Questions

What is the IUPAC name of azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate?
The IUPAC name of azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate (CID 159614653) is azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate.
What is the SMILES notation for azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate?
The canonical SMILES for azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate is Clc1cccc2ccc3c4ccccc4oc3c12.N.O.O=Cc1cccc(Cl)c1-c1cc2ccccc2o1.
What is the InChIKey of azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate?
The InChIKey is CCYMMUFZPGNFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO.C15H9ClO2.H3N.H2O/c17-13-6-3-4-10-8-9-12-11-5-1-2-7-14(11)18-16(12)15(10)13;16-12-6-3-5-11(9-17)15(12)14-8-10-4-1-2-7-13(10)18-14;;/h2*1-9H;1H3;1H2.
What are the key properties of azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate?
azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate has a molecular weight of 544.43 g/mol, XLogP of 9.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(1-benzofuran-2-yl)-3-chlorobenzaldehyde;1-chloronaphtho[1,2-b][1]benzofuran;hydrate is sourced from PubChem (CID 159614653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).