[[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate

C24H22N2O4 — CID 147465082

IUPAC[[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate
SMILESCC(=O)ONC(c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C24H22N2O4/c1-15(27)30-25-23(16-7-5-4-6-8-16)17-9-11-19-20-12-10-18(26(28)29)14-22(20)24(2,3)21(19)13-17/h4-14,23,25H,1-3H3
InChIKeyFAQXWLBTEPGYGW-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.06
Rot. Bonds5

About [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate

[[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate (PubChem CID 147465082) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate.

Molecular Properties

Compound Name[[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate
PubChem CID147465082
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate
SMILESCC(=O)ONC(c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C24H22N2O4/c1-15(27)30-25-23(16-7-5-4-6-8-16)17-9-11-19-20-12-10-18(26(28)29)14-22(20)24(2,3)21(19)13-17/h4-14,23,25H,1-3H3
InChIKeyFAQXWLBTEPGYGW-UHFFFAOYSA-N
XLogP5.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9,9-dimethyl-7-nitrofluoren-2-yl)-(1-hydroxycyclohexyl)methanone
CID 145288709
N-[(S)-(3-nitrophenyl)-phenylmethyl]formamide
CID 867448
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
N-benzhydryl-4-nitrobenzamide
CID 676068
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
N-[(2-hydroxyphenyl)-(4-nitrophenyl)methyl]acetamide
CID 53412405
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-nitrobenzamide
CID 8798028
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149083
2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
CID 43022165
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
CID 144596766

Frequently Asked Questions

What is the IUPAC name of [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate?
The IUPAC name of [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate (CID 147465082) is [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate.
What is the SMILES notation for [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate?
The canonical SMILES for [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate is CC(=O)ONC(c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate?
The InChIKey is FAQXWLBTEPGYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-15(27)30-25-23(16-7-5-4-6-8-16)17-9-11-19-20-12-10-18(26(28)29)14-22(20)24(2,3)21(19)13-17/h4-14,23,25H,1-3H3.
What are the key properties of [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate?
[[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate has a molecular weight of 402.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate is sourced from PubChem (CID 147465082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).