3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate

C49H48N2O4 — CID 19817414

IUPAC3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate
SMILESCC(=O)OCCCC1(CCCOC(C)=O)c2cc(N(c3ccccc3)c3cccc(C)c3)ccc2-c2ccc(N(c3ccccc3)c3cccc(C)c3)cc21
InChIInChI=1S/C49H48N2O4/c1-35-15-11-21-41(31-35)50(39-17-7-5-8-18-39)43-23-25-45-46-26-24-44(51(40-19-9-6-10-20-40)42-22-12-16-36(2)32-42)34-48(46)49(47(45)33-43,27-13-29-54-37(3)52)28-14-30-55-38(4)53/h5-12,15-26,31-34H,13-14,27-30H2,1-4H3
InChIKeyCQYVDGZIMDPQNS-UHFFFAOYSA-N
MW728.93 g/mol
LogP12.20
Rot. Bonds14

About 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate

3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate (PubChem CID 19817414) has the molecular formula C49H48N2O4 and a molecular weight of 728.93 g/mol. Its IUPAC name is 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate.

Molecular Properties

Compound Name3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate
PubChem CID19817414
Molecular FormulaC49H48N2O4
Molecular Weight728.93 g/mol
Exact Mass728.36
IUPAC Name3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate
SMILESCC(=O)OCCCC1(CCCOC(C)=O)c2cc(N(c3ccccc3)c3cccc(C)c3)ccc2-c2ccc(N(c3ccccc3)c3cccc(C)c3)cc21
InChIInChI=1S/C49H48N2O4/c1-35-15-11-21-41(31-35)50(39-17-7-5-8-18-39)43-23-25-45-46-26-24-44(51(40-19-9-6-10-20-40)42-22-12-16-36(2)32-42)34-48(46)49(47(45)33-43,27-13-29-54-37(3)52)28-14-30-55-38(4)53/h5-12,15-26,31-34H,13-14,27-30H2,1-4H3
InChIKeyCQYVDGZIMDPQNS-UHFFFAOYSA-N
XLogP12.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate?
The IUPAC name of 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate (CID 19817414) is 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate.
What is the SMILES notation for 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate?
The canonical SMILES for 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate is CC(=O)OCCCC1(CCCOC(C)=O)c2cc(N(c3ccccc3)c3cccc(C)c3)ccc2-c2ccc(N(c3ccccc3)c3cccc(C)c3)cc21.
What is the InChIKey of 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate?
The InChIKey is CQYVDGZIMDPQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N2O4/c1-35-15-11-21-41(31-35)50(39-17-7-5-8-18-39)43-23-25-45-46-26-24-44(51(40-19-9-6-10-20-40)42-22-12-16-36(2)32-42)34-48(46)49(47(45)33-43,27-13-29-54-37(3)52)28-14-30-55-38(4)53/h5-12,15-26,31-34H,13-14,27-30H2,1-4H3.
What are the key properties of 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate?
3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate has a molecular weight of 728.93 g/mol, XLogP of 12.20, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-acetyloxypropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propyl acetate is sourced from PubChem (CID 19817414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).