butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate

C43H49NO3 — CID 145357131

IUPACbutane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)Oc1ccc(C2(c3ccc(OC)cc3)c3cc(N(C)C)ccc3-c3ccc4ccccc4c32)cc1.CCCC
InChIInChI=1S/C39H39NO3.C4H10/c1-7-38(3,8-2)37(41)43-31-21-16-28(17-22-31)39(27-14-19-30(42-6)20-15-27)35-25-29(40(4)5)18-24-33(35)34-23-13-26-11-9-10-12-32(26)36(34)39;1-3-4-2/h9-25H,7-8H2,1-6H3;3-4H2,1-2H3
InChIKeyVIGOEMMRZCYHKP-UHFFFAOYSA-N
MW627.87 g/mol
LogP10.82
Rot. Bonds9

About butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate

butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate (PubChem CID 145357131) has the molecular formula C43H49NO3 and a molecular weight of 627.87 g/mol. Its IUPAC name is butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Namebutane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate
PubChem CID145357131
Molecular FormulaC43H49NO3
Molecular Weight627.87 g/mol
Exact Mass627.37
IUPAC Namebutane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)Oc1ccc(C2(c3ccc(OC)cc3)c3cc(N(C)C)ccc3-c3ccc4ccccc4c32)cc1.CCCC
InChIInChI=1S/C39H39NO3.C4H10/c1-7-38(3,8-2)37(41)43-31-21-16-28(17-22-31)39(27-14-19-30(42-6)20-15-27)35-25-29(40(4)5)18-24-33(35)34-23-13-26-11-9-10-12-32(26)36(34)39;1-3-4-2/h9-25H,7-8H2,1-6H3;3-4H2,1-2H3
InChIKeyVIGOEMMRZCYHKP-UHFFFAOYSA-N
XLogP10.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate?
The IUPAC name of butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate (CID 145357131) is butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)Oc1ccc(C2(c3ccc(OC)cc3)c3cc(N(C)C)ccc3-c3ccc4ccccc4c32)cc1.CCCC.
What is the InChIKey of butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate?
The InChIKey is VIGOEMMRZCYHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39NO3.C4H10/c1-7-38(3,8-2)37(41)43-31-21-16-28(17-22-31)39(27-14-19-30(42-6)20-15-27)35-25-29(40(4)5)18-24-33(35)34-23-13-26-11-9-10-12-32(26)36(34)39;1-3-4-2/h9-25H,7-8H2,1-6H3;3-4H2,1-2H3.
What are the key properties of butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate?
butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate has a molecular weight of 627.87 g/mol, XLogP of 10.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[4-[9-(dimethylamino)-11-(4-methoxyphenyl)benzo[a]fluoren-11-yl]phenyl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 145357131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).