benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate

C33H35NO5 — CID 122597218

IUPACbenzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
SMILESCCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(CCC(=O)OCc3ccccc3)=N/OC(C)=O)cc21
InChIInChI=1S/C33H35NO5/c1-4-19-33(20-5-2)28-14-10-9-13-26(28)27-16-15-25(21-29(27)33)32(37)30(34-39-23(3)35)17-18-31(36)38-22-24-11-7-6-8-12-24/h6-16,21H,4-5,17-20,22H2,1-3H3/b34-30+
InChIKeyVPVAHCVHIBRWFS-VBMGMRCRSA-N
MW525.65 g/mol
LogP7.18
Rot. Bonds12

About benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate

benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate (PubChem CID 122597218) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
PubChem CID122597218
Molecular FormulaC33H35NO5
Molecular Weight525.65 g/mol
Exact Mass525.25
IUPAC Namebenzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
SMILESCCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(CCC(=O)OCc3ccccc3)=N/OC(C)=O)cc21
InChIInChI=1S/C33H35NO5/c1-4-19-33(20-5-2)28-14-10-9-13-26(28)27-16-15-25(21-29(27)33)32(37)30(34-39-23(3)35)17-18-31(36)38-22-24-11-7-6-8-12-24/h6-16,21H,4-5,17-20,22H2,1-3H3/b34-30+
InChIKeyVPVAHCVHIBRWFS-VBMGMRCRSA-N
XLogP7.18
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453811
[(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453812
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
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
CID 122695452
[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134459610
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 122597232
1-(9,9-dipropylfluoren-2-yl)-2-phenylethanone
CID 129094188
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate
CID 172928026

Frequently Asked Questions

What is the IUPAC name of benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate?
The IUPAC name of benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate (CID 122597218) is benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate.
What is the SMILES notation for benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate?
The canonical SMILES for benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate is CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(CCC(=O)OCc3ccccc3)=N/OC(C)=O)cc21.
What is the InChIKey of benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate?
The InChIKey is VPVAHCVHIBRWFS-VBMGMRCRSA-N. The full InChI is InChI=1S/C33H35NO5/c1-4-19-33(20-5-2)28-14-10-9-13-26(28)27-16-15-25(21-29(27)33)32(37)30(34-39-23(3)35)17-18-31(36)38-22-24-11-7-6-8-12-24/h6-16,21H,4-5,17-20,22H2,1-3H3/b34-30+.
What are the key properties of benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate?
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate has a molecular weight of 525.65 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate is sourced from PubChem (CID 122597218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).