4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene

C35H26O3 — CID 58184552

IUPAC4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
SMILESCc1ccc(C2(c3ccc4c(c3)OCO4)C=Cc3c(c4c(c5ccccc35)-c3ccccc3CC4)O2)cc1
InChIInChI=1S/C35H26O3/c1-22-10-13-24(14-11-22)35(25-15-17-31-32(20-25)37-21-36-31)19-18-29-27-8-4-5-9-28(27)33-26-7-3-2-6-23(26)12-16-30(33)34(29)38-35/h2-11,13-15,17-20H,12,16,21H2,1H3
InChIKeyGIOCPNCOORPTDC-UHFFFAOYSA-N
MW494.59 g/mol
LogP7.99
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene

4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene (PubChem CID 58184552) has the molecular formula C35H26O3 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
PubChem CID58184552
Molecular FormulaC35H26O3
Molecular Weight494.59 g/mol
Exact Mass494.19
IUPAC Name4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
SMILESCc1ccc(C2(c3ccc4c(c3)OCO4)C=Cc3c(c4c(c5ccccc35)-c3ccccc3CC4)O2)cc1
InChIInChI=1S/C35H26O3/c1-22-10-13-24(14-11-22)35(25-15-17-31-32(20-25)37-21-36-31)19-18-29-27-8-4-5-9-28(27)33-26-7-3-2-6-23(26)12-16-30(33)34(29)38-35/h2-11,13-15,17-20H,12,16,21H2,1H3
InChIKeyGIOCPNCOORPTDC-UHFFFAOYSA-N
XLogP7.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene with MolForge

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Related Compounds

[4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine
CID 70806198
N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline
CID 23550855
ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate
CID 143048629
13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene
CID 22955594
10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline
CID 123776715
5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]
CID 122674494
2-(1,3-benzodioxol-5-yl)-2-methyl-3,4-dihydro-1H-quinoline
CID 175106521
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015510
4-[3-(4-methylphenyl)-3-phenylbenzo[f]chromen-6-yl]morpholine
CID 59805283
4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene
CID 4316919
[2,2,11-trimethyl-8,8-bis(4-methylphenyl)-1H-[1]benzofuro[7,6-h]chromen-5-yl]methanol
CID 21355749
ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene
CID 123566536

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene (CID 58184552) is 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene is Cc1ccc(C2(c3ccc4c(c3)OCO4)C=Cc3c(c4c(c5ccccc35)-c3ccccc3CC4)O2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
The InChIKey is GIOCPNCOORPTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O3/c1-22-10-13-24(14-11-22)35(25-15-17-31-32(20-25)37-21-36-31)19-18-29-27-8-4-5-9-28(27)33-26-7-3-2-6-23(26)12-16-30(33)34(29)38-35/h2-11,13-15,17-20H,12,16,21H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene has a molecular weight of 494.59 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 58184552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).