[(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate

C28H26N2O5 — CID 144596803

IUPAC[(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccc2c(c1)C(C)(C)c1cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc1-2)C(C)C
InChIInChI=1S/C28H26N2O5/c1-16(2)26(29-35-17(3)31)19-8-12-22-23-13-9-20(15-25(23)28(4,5)24(22)14-19)27(32)18-6-10-21(11-7-18)30(33)34/h6-16H,1-5H3/b29-26+
InChIKeyCSFBLSMBMLMACR-PBBVDAKRSA-N
MW470.53 g/mol
LogP6.06
Rot. Bonds6

About [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate

[(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate (PubChem CID 144596803) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate
PubChem CID144596803
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccc2c(c1)C(C)(C)c1cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc1-2)C(C)C
InChIInChI=1S/C28H26N2O5/c1-16(2)26(29-35-17(3)31)19-8-12-22-23-13-9-20(15-25(23)28(4,5)24(22)14-19)27(32)18-6-10-21(11-7-18)30(33)34/h6-16H,1-5H3/b29-26+
InChIKeyCSFBLSMBMLMACR-PBBVDAKRSA-N
XLogP6.06
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate
CID 122485430
bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate
CID 87546426
bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)methanone
CID 58922078
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289416
3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate
CID 86633366
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
CID 144596766
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(9,9-dimethyl-7-nitrofluoren-2-yl)-(1-hydroxycyclohexyl)methanone
CID 145288709
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
[[(9,9-dimethyl-7-nitrofluoren-2-yl)-phenylmethyl]amino] acetate
CID 147465082
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate?
The IUPAC name of [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate (CID 144596803) is [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate is CC(=O)O/N=C(/c1ccc2c(c1)C(C)(C)c1cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc1-2)C(C)C.
What is the InChIKey of [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate?
The InChIKey is CSFBLSMBMLMACR-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-16(2)26(29-35-17(3)31)19-8-12-22-23-13-9-20(15-25(23)28(4,5)24(22)14-19)27(32)18-6-10-21(11-7-18)30(33)34/h6-16H,1-5H3/b29-26+.
What are the key properties of [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate?
[(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate has a molecular weight of 470.53 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate is sourced from PubChem (CID 144596803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).