methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate

C47H44N2O4 — CID 14597879

IUPACmethyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate
SMILESCOC(=O)CCC1(CCC(=O)OC)c2cc(N(c3ccccc3)c3cccc(C)c3)ccc2-c2ccc(N(c3ccccc3)c3cccc(C)c3)cc21
InChIInChI=1S/C47H44N2O4/c1-33-13-11-19-37(29-33)48(35-15-7-5-8-16-35)39-21-23-41-42-24-22-40(49(36-17-9-6-10-18-36)38-20-12-14-34(2)30-38)32-44(42)47(43(41)31-39,27-25-45(50)52-3)28-26-46(51)53-4/h5-24,29-32H,25-28H2,1-4H3
InChIKeyAWJGYQWWPZXUID-UHFFFAOYSA-N
MW700.88 g/mol
LogP11.42
Rot. Bonds12

About methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate

methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate (PubChem CID 14597879) has the molecular formula C47H44N2O4 and a molecular weight of 700.88 g/mol. Its IUPAC name is methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate
PubChem CID14597879
Molecular FormulaC47H44N2O4
Molecular Weight700.88 g/mol
Exact Mass700.33
IUPAC Namemethyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate
SMILESCOC(=O)CCC1(CCC(=O)OC)c2cc(N(c3ccccc3)c3cccc(C)c3)ccc2-c2ccc(N(c3ccccc3)c3cccc(C)c3)cc21
InChIInChI=1S/C47H44N2O4/c1-33-13-11-19-37(29-33)48(35-15-7-5-8-16-35)39-21-23-41-42-24-22-40(49(36-17-9-6-10-18-36)38-20-12-14-34(2)30-38)32-44(42)47(43(41)31-39,27-25-45(50)52-3)28-26-46(51)53-4/h5-24,29-32H,25-28H2,1-4H3
InChIKeyAWJGYQWWPZXUID-UHFFFAOYSA-N
XLogP11.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate?
The IUPAC name of methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate (CID 14597879) is methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate.
What is the SMILES notation for methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate?
The canonical SMILES for methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate is COC(=O)CCC1(CCC(=O)OC)c2cc(N(c3ccccc3)c3cccc(C)c3)ccc2-c2ccc(N(c3ccccc3)c3cccc(C)c3)cc21.
What is the InChIKey of methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate?
The InChIKey is AWJGYQWWPZXUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N2O4/c1-33-13-11-19-37(29-33)48(35-15-7-5-8-16-35)39-21-23-41-42-24-22-40(49(36-17-9-6-10-18-36)38-20-12-14-34(2)30-38)32-44(42)47(43(41)31-39,27-25-45(50)52-3)28-26-46(51)53-4/h5-24,29-32H,25-28H2,1-4H3.
What are the key properties of methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate?
methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate has a molecular weight of 700.88 g/mol, XLogP of 11.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[9-(3-methoxy-3-oxopropyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanoate is sourced from PubChem (CID 14597879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).