6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C41H38BrClN2O3 — CID 155703234

IUPAC6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCN(c1cccc(Br)c1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C41H38BrClN2O3/c1-3-4-5-6-7-12-22-45(29-15-13-14-28(42)24-29)30-20-21-33-39(25-30)47-38-23-27(2)37(44-36-19-11-10-18-35(36)43)26-34(38)41(33)32-17-9-8-16-31(32)40(46)48-41/h8-11,13-21,23-26,44H,3-7,12,22H2,1-2H3
InChIKeyMVLLRURKHBKCLQ-UHFFFAOYSA-N
MW722.12 g/mol
LogP12.22
Rot. Bonds11

About 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 155703234) has the molecular formula C41H38BrClN2O3 and a molecular weight of 722.12 g/mol. Its IUPAC name is 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID155703234
Molecular FormulaC41H38BrClN2O3
Molecular Weight722.12 g/mol
Exact Mass720.18
IUPAC Name6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCN(c1cccc(Br)c1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C41H38BrClN2O3/c1-3-4-5-6-7-12-22-45(29-15-13-14-28(42)24-29)30-20-21-33-39(25-30)47-38-23-27(2)37(44-36-19-11-10-18-35(36)43)26-34(38)41(33)32-17-9-8-16-31(32)40(46)48-41/h8-11,13-21,23-26,44H,3-7,12,22H2,1-2H3
InChIKeyMVLLRURKHBKCLQ-UHFFFAOYSA-N
XLogP12.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.12
LogP ≤ 512.22
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'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703223
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-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343
3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647869
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833517
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973

Frequently Asked Questions

What is the IUPAC name of 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 155703234) is 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCCCN(c1cccc(Br)c1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3Cl)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MVLLRURKHBKCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38BrClN2O3/c1-3-4-5-6-7-12-22-45(29-15-13-14-28(42)24-29)30-20-21-33-39(25-30)47-38-23-27(2)37(44-36-19-11-10-18-35(36)43)26-34(38)41(33)32-17-9-8-16-31(32)40(46)48-41/h8-11,13-21,23-26,44H,3-7,12,22H2,1-2H3.
What are the key properties of 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 722.12 g/mol, XLogP of 12.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 155703234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).