2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C40H37ClN2O3 — CID 155703223

IUPAC2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCN(c1ccc(C)cc1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C40H37ClN2O3/c1-4-5-6-9-22-43(30-18-12-26(2)13-19-30)31-20-21-34-38(24-31)45-37-23-27(3)36(42-29-16-14-28(41)15-17-29)25-35(37)40(34)33-11-8-7-10-32(33)39(44)46-40/h7-8,10-21,23-25,42H,4-6,9,22H2,1-3H3
InChIKeyXAUXCFSTCZQFJZ-UHFFFAOYSA-N
MW629.20 g/mol
LogP10.99
Rot. Bonds9

About 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 155703223) has the molecular formula C40H37ClN2O3 and a molecular weight of 629.20 g/mol. Its IUPAC name is 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID155703223
Molecular FormulaC40H37ClN2O3
Molecular Weight629.20 g/mol
Exact Mass628.25
IUPAC Name2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCN(c1ccc(C)cc1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C40H37ClN2O3/c1-4-5-6-9-22-43(30-18-12-26(2)13-19-30)31-20-21-34-38(24-31)45-37-23-27(3)36(42-29-16-14-28(41)15-17-29)25-35(37)40(34)33-11-8-7-10-32(33)39(44)46-40/h7-8,10-21,23-25,42H,4-6,9,22H2,1-3H3
InChIKeyXAUXCFSTCZQFJZ-UHFFFAOYSA-N
XLogP10.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.20
LogP ≤ 510.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343
6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703234
2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703262
6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703291
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127

Frequently Asked Questions

What is the IUPAC name of 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 155703223) is 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCN(c1ccc(C)cc1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XAUXCFSTCZQFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN2O3/c1-4-5-6-9-22-43(30-18-12-26(2)13-19-30)31-20-21-34-38(24-31)45-37-23-27(3)36(42-29-16-14-28(41)15-17-29)25-35(37)40(34)33-11-8-7-10-32(33)39(44)46-40/h7-8,10-21,23-25,42H,4-6,9,22H2,1-3H3.
What are the key properties of 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 629.20 g/mol, XLogP of 10.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 155703223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).