2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate

C39H37N3O7 — CID 129173673

IUPAC2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CCOC(=O)C=C)c1ccc2c(c1)Oc1cc(C)c(N(N)c3ccc(C)cc3C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C39H37N3O7/c1-6-36(43)46-18-16-41(17-19-47-37(44)7-2)27-13-14-30-35(22-27)48-34-21-26(5)33(42(40)32-15-12-24(3)20-25(32)4)23-31(34)39(30)29-11-9-8-10-28(29)38(45)49-39/h6-15,20-23H,1-2,16-19,40H2,3-5H3
InChIKeyHSFYETSXTCYTMU-UHFFFAOYSA-N
MW659.74 g/mol
LogP6.46
Rot. Bonds11

About 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate

2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate (PubChem CID 129173673) has the molecular formula C39H37N3O7 and a molecular weight of 659.74 g/mol. Its IUPAC name is 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
PubChem CID129173673
Molecular FormulaC39H37N3O7
Molecular Weight659.74 g/mol
Exact Mass659.26
IUPAC Name2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CCOC(=O)C=C)c1ccc2c(c1)Oc1cc(C)c(N(N)c3ccc(C)cc3C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C39H37N3O7/c1-6-36(43)46-18-16-41(17-19-47-37(44)7-2)27-13-14-30-35(22-27)48-34-21-26(5)33(42(40)32-15-12-24(3)20-25(32)4)23-31(34)39(30)29-11-9-8-10-28(29)38(45)49-39/h6-15,20-23H,1-2,16-19,40H2,3-5H3
InChIKeyHSFYETSXTCYTMU-UHFFFAOYSA-N
XLogP6.46
TPSA120.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid
CID 90777390
6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139629894
2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate
CID 23597653
2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143856827
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297605

Frequently Asked Questions

What is the IUPAC name of 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate (CID 129173673) is 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate is C=CC(=O)OCCN(CCOC(=O)C=C)c1ccc2c(c1)Oc1cc(C)c(N(N)c3ccc(C)cc3C)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The InChIKey is HSFYETSXTCYTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O7/c1-6-36(43)46-18-16-41(17-19-47-37(44)7-2)27-13-14-30-35(22-27)48-34-21-26(5)33(42(40)32-15-12-24(3)20-25(32)4)23-31(34)39(30)29-11-9-8-10-28(29)38(45)49-39/h6-15,20-23H,1-2,16-19,40H2,3-5H3.
What are the key properties of 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate has a molecular weight of 659.74 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate is sourced from PubChem (CID 129173673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).