4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene

C32H22O3 — CID 11510781

IUPAC4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c(c4oc5ccccc5c4c4ccccc34)O2)cc1
InChIInChI=1S/C32H22O3/c1-33-23-17-15-22(16-18-23)32(21-9-3-2-4-10-21)20-19-26-24-11-5-6-12-25(24)29-27-13-7-8-14-28(27)34-31(29)30(26)35-32/h2-20H,1H3
InChIKeyFFJAITQZIZEFDE-UHFFFAOYSA-N
MW454.53 g/mol
LogP8.10
Rot. Bonds3

About 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene

4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene (PubChem CID 11510781) has the molecular formula C32H22O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
PubChem CID11510781
Molecular FormulaC32H22O3
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c(c4oc5ccccc5c4c4ccccc34)O2)cc1
InChIInChI=1S/C32H22O3/c1-33-23-17-15-22(16-18-23)32(21-9-3-2-4-10-21)20-19-26-24-11-5-6-12-25(24)29-27-13-7-8-14-28(27)34-31(29)30(26)35-32/h2-20H,1H3
InChIKeyFFJAITQZIZEFDE-UHFFFAOYSA-N
XLogP8.10
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene with MolForge

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Related Compounds

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
5,5-bis(4-methoxyphenyl)-6,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-one
CID 15451135
18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one
CID 15451149
3-(2-fluorophenyl)-3-(4-methoxyphenyl)-[1]benzofuro[3,2-f]chromene
CID 3124844
10-(4-methoxyphenyl)-25,25-dimethyl-10-phenyl-9-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8(13),11,15(24),16,18,20,22-undecaene
CID 22717430
17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene
CID 170543903
11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one
CID 22121525
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
4-(8-methoxy-3-phenylbenzo[f]chromen-3-yl)-N,N-dimethylaniline
CID 23363453
10,10-bis(4-methoxyphenyl)-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,13,15-hexaen-5-one
CID 15508915
4-[3-(4-methoxyphenyl)-3-phenylbenzo[f]chromen-6-yl]morpholine
CID 15868597
4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline
CID 54105324

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
The IUPAC name of 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene (CID 11510781) is 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene.
What is the SMILES notation for 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
The canonical SMILES for 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene is COc1ccc(C2(c3ccccc3)C=Cc3c(c4oc5ccccc5c4c4ccccc34)O2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
The InChIKey is FFJAITQZIZEFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O3/c1-33-23-17-15-22(16-18-23)32(21-9-3-2-4-10-21)20-19-26-24-11-5-6-12-25(24)29-27-13-7-8-14-28(27)34-31(29)30(26)35-32/h2-20H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene has a molecular weight of 454.53 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 11510781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).