acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate

C32H33NO7 — CID 144999512

IUPACacetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate
SMILESCC(=O)O.[H]/N=C(/C(=O)c1ccc2c(c1)C(CCC(=O)OC)(CCC(=O)OC)c1ccccc1-2)c1ccccc1C
InChIInChI=1S/C30H29NO5.C2H4O2/c1-19-8-4-5-9-21(19)28(31)29(34)20-12-13-23-22-10-6-7-11-24(22)30(25(23)18-20,16-14-26(32)35-2)17-15-27(33)36-3;1-2(3)4/h4-13,18,31H,14-17H2,1-3H3;1H3,(H,3,4)/b31-28+;
InChIKeyCIJWOLINWRETMN-KAHIUYCRSA-N
MW543.62 g/mol
LogP5.51
Rot. Bonds9

About acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate

acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate (PubChem CID 144999512) has the molecular formula C32H33NO7 and a molecular weight of 543.62 g/mol. Its IUPAC name is acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate.

Molecular Properties

Compound Nameacetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate
PubChem CID144999512
Molecular FormulaC32H33NO7
Molecular Weight543.62 g/mol
Exact Mass543.23
IUPAC Nameacetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate
SMILESCC(=O)O.[H]/N=C(/C(=O)c1ccc2c(c1)C(CCC(=O)OC)(CCC(=O)OC)c1ccccc1-2)c1ccccc1C
InChIInChI=1S/C30H29NO5.C2H4O2/c1-19-8-4-5-9-21(19)28(31)29(34)20-12-13-23-22-10-6-7-11-24(22)30(25(23)18-20,16-14-26(32)35-2)17-15-27(33)36-3;1-2(3)4/h4-13,18,31H,14-17H2,1-3H3;1H3,(H,3,4)/b31-28+;
InChIKeyCIJWOLINWRETMN-KAHIUYCRSA-N
XLogP5.51
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(9,9-dipropylfluoren-2-yl)-2-imino-2-naphthalen-1-ylethanone
CID 134225148
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate;butyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate;methyl 3-[2-[(2E)-2-acetyloxyimino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate
CID 172939080
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 122597232
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one
CID 167065613
methyl 3-(7,8-dimethyl-11-propylindeno[1,2-b]quinoxalin-11-yl)propanoate
CID 169031689
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate;[(E)-[2-[9,9-bis(2-bromoethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9,9-bis(2-chloroethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[3-cyclopentyl-1-(9,9-dimethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[3-cyclopentyl-1-(9H-fluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate;methyl 3-[2-[(2E)-2-acetyloxyimino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate
CID 172927667
[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 118371864
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
CID 122597218
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate?
The IUPAC name of acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate (CID 144999512) is acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate.
What is the SMILES notation for acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate?
The canonical SMILES for acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate is CC(=O)O.[H]/N=C(/C(=O)c1ccc2c(c1)C(CCC(=O)OC)(CCC(=O)OC)c1ccccc1-2)c1ccccc1C.
What is the InChIKey of acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate?
The InChIKey is CIJWOLINWRETMN-KAHIUYCRSA-N. The full InChI is InChI=1S/C30H29NO5.C2H4O2/c1-19-8-4-5-9-21(19)28(31)29(34)20-12-13-23-22-10-6-7-11-24(22)30(25(23)18-20,16-14-26(32)35-2)17-15-27(33)36-3;1-2(3)4/h4-13,18,31H,14-17H2,1-3H3;1H3,(H,3,4)/b31-28+;.
What are the key properties of acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate?
acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate has a molecular weight of 543.62 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate is sourced from PubChem (CID 144999512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).