1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea

C29H32N6O9 — CID 101097043

IUPAC1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(C(C)(C)C)cc3c(=O)cc(C(=O)NNO)oc23)c2oc(C(=O)NNO)cc(=O)c2c1
InChIInChI=1S/C29H32N6O9/c1-28(2,3)13-7-15-19(36)11-21(25(38)32-34-41)43-23(15)17(9-13)30-27(40)31-18-10-14(29(4,5)6)8-16-20(37)12-22(44-24(16)18)26(39)33-35-42/h7-12,34-35,41-42H,1-6H3,(H,32,38)(H,33,39)(H2,30,31,40)
InChIKeyFCXNJJWGXFWGBO-UHFFFAOYSA-N
MW608.61 g/mol
LogP3.39
Rot. Bonds6

About 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea

1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea (PubChem CID 101097043) has the molecular formula C29H32N6O9 and a molecular weight of 608.61 g/mol. Its IUPAC name is 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea.

Molecular Properties

Compound Name1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea
PubChem CID101097043
Molecular FormulaC29H32N6O9
Molecular Weight608.61 g/mol
Exact Mass608.22
IUPAC Name1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(C(C)(C)C)cc3c(=O)cc(C(=O)NNO)oc23)c2oc(C(=O)NNO)cc(=O)c2c1
InChIInChI=1S/C29H32N6O9/c1-28(2,3)13-7-15-19(36)11-21(25(38)32-34-41)43-23(15)17(9-13)30-27(40)31-18-10-14(29(4,5)6)8-16-20(37)12-22(44-24(16)18)26(39)33-35-42/h7-12,34-35,41-42H,1-6H3,(H,32,38)(H,33,39)(H2,30,31,40)
InChIKeyFCXNJJWGXFWGBO-UHFFFAOYSA-N
XLogP3.39
TPSA224.27 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 53.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[6-tert-butyl-2-(hydrazinecarbonyl)-4-oxochromen-8-yl]urea
CID 101097039
N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide
CID 15291179
6,8-ditert-butyl-4-oxochromene-2-carboxylate
CID 6919022
N-(4-tert-butylphenyl)-6-chloro-4-oxochromene-2-carboxamide
CID 9203867
N-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119011
N-[4-(tert-butylcarbamoyl)phenyl]-4-oxochromene-2-carboxamide
CID 38253448
N-(4-bromophenyl)-8-methyl-4-oxochromene-2-carboxamide
CID 19118994
8-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]chromene-2-carboxamide
CID 19119008
N-(2,5-dimethylphenyl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605544
8-[(3,4-dichlorobenzoyl)amino]-6-fluoro-4-oxochromene-2-carboxylic acid
CID 71733650
N-(4-tert-butyl-1,3-thiazol-2-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 17454491
8-[(4-chlorobenzoyl)amino]-6-(3-hydroxyphenyl)-4-oxochromene-2-carboxylic acid
CID 142544339

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea?
The IUPAC name of 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea (CID 101097043) is 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea.
What is the SMILES notation for 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea?
The canonical SMILES for 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2cc(C(C)(C)C)cc3c(=O)cc(C(=O)NNO)oc23)c2oc(C(=O)NNO)cc(=O)c2c1.
What is the InChIKey of 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea?
The InChIKey is FCXNJJWGXFWGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O9/c1-28(2,3)13-7-15-19(36)11-21(25(38)32-34-41)43-23(15)17(9-13)30-27(40)31-18-10-14(29(4,5)6)8-16-20(37)12-22(44-24(16)18)26(39)33-35-42/h7-12,34-35,41-42H,1-6H3,(H,32,38)(H,33,39)(H2,30,31,40).
What are the key properties of 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea?
1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea has a molecular weight of 608.61 g/mol, XLogP of 3.39, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea is sourced from PubChem (CID 101097043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).