4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine

C39H35NO4 — CID 15451140

IUPAC4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine
SMILESCOc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C(C)(C)O4)cc1
InChIInChI=1S/C39H35NO4/c1-38(2)34-11-7-6-10-32(34)35-30-8-4-5-9-31(30)36-33(37(35)43-38)20-21-39(44-36,27-14-18-29(41-3)19-15-27)26-12-16-28(17-13-26)40-22-24-42-25-23-40/h4-21H,22-25H2,1-3H3
InChIKeyCKRILCYBLQGZPO-UHFFFAOYSA-N
MW581.71 g/mol
LogP8.33
Rot. Bonds4

About 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine

4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine (PubChem CID 15451140) has the molecular formula C39H35NO4 and a molecular weight of 581.71 g/mol. Its IUPAC name is 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine
PubChem CID15451140
Molecular FormulaC39H35NO4
Molecular Weight581.71 g/mol
Exact Mass581.26
IUPAC Name4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine
SMILESCOc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C(C)(C)O4)cc1
InChIInChI=1S/C39H35NO4/c1-38(2)34-11-7-6-10-32(34)35-30-8-4-5-9-31(30)36-33(37(35)43-38)20-21-39(44-36,27-14-18-29(41-3)19-15-27)26-12-16-28(17-13-26)40-22-24-42-25-23-40/h4-21H,22-25H2,1-3H3
InChIKeyCKRILCYBLQGZPO-UHFFFAOYSA-N
XLogP8.33
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine (CID 15451140) is 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine is COc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C(C)(C)O4)cc1.
What is the InChIKey of 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine?
The InChIKey is CKRILCYBLQGZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO4/c1-38(2)34-11-7-6-10-32(34)35-30-8-4-5-9-31(30)36-33(37(35)43-38)20-21-39(44-36,27-14-18-29(41-3)19-15-27)26-12-16-28(17-13-26)40-22-24-42-25-23-40/h4-21H,22-25H2,1-3H3.
What are the key properties of 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine?
4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine has a molecular weight of 581.71 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-5-yl]phenyl]morpholine is sourced from PubChem (CID 15451140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).