methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate

C30H35NO3 — CID 71043693

IUPACmethyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(COc2ccc3c(c2)CCc2ccccc2C3CCCN(C)C)cc1
InChIInChI=1S/C30H35NO3/c1-31(2)18-6-9-29-27-8-5-4-7-24(27)14-15-25-20-26(16-17-28(25)29)34-21-23-12-10-22(11-13-23)19-30(32)33-3/h4-5,7-8,10-13,16-17,20,29H,6,9,14-15,18-19,21H2,1-3H3
InChIKeyTWZHCBYEEYCKFD-UHFFFAOYSA-N
MW457.61 g/mol
LogP5.55
Rot. Bonds9

About methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate

methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate (PubChem CID 71043693) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate
PubChem CID71043693
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Namemethyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(COc2ccc3c(c2)CCc2ccccc2C3CCCN(C)C)cc1
InChIInChI=1S/C30H35NO3/c1-31(2)18-6-9-29-27-8-5-4-7-24(27)14-15-25-20-26(16-17-28(25)29)34-21-23-12-10-22(11-13-23)19-30(32)33-3/h4-5,7-8,10-13,16-17,20,29H,6,9,14-15,18-19,21H2,1-3H3
InChIKeyTWZHCBYEEYCKFD-UHFFFAOYSA-N
XLogP5.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate (CID 71043693) is methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate is COC(=O)Cc1ccc(COc2ccc3c(c2)CCc2ccccc2C3CCCN(C)C)cc1.
What is the InChIKey of methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate?
The InChIKey is TWZHCBYEEYCKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-31(2)18-6-9-29-27-8-5-4-7-24(27)14-15-25-20-26(16-17-28(25)29)34-21-23-12-10-22(11-13-23)19-30(32)33-3/h4-5,7-8,10-13,16-17,20,29H,6,9,14-15,18-19,21H2,1-3H3.
What are the key properties of methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate?
methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate has a molecular weight of 457.61 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxymethyl]phenyl]acetate is sourced from PubChem (CID 71043693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).