(4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione

C33H25NO5 — CID 126342857

IUPAC(4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
SMILESCOc1ccc([C@@H]2C=C3c4ccc5ccccc5c4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C33H25NO5/c1-18-7-12-21(13-8-18)34-31(35)27-25(20-9-14-22(38-2)15-10-20)17-26-24-16-11-19-5-3-4-6-23(19)30(24)39-33(37)28(26)29(27)32(34)36/h3-17,25,27-29H,1-2H3/t25-,27-,28-,29+/m0/s1
InChIKeyVQGCPVQUKFIUJN-RDPOUHODSA-N
MW515.57 g/mol
LogP5.68
Rot. Bonds3

About (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione

(4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione (PubChem CID 126342857) has the molecular formula C33H25NO5 and a molecular weight of 515.57 g/mol. Its IUPAC name is (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione.

Molecular Properties

Compound Name(4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
PubChem CID126342857
Molecular FormulaC33H25NO5
Molecular Weight515.57 g/mol
Exact Mass515.17
IUPAC Name(4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
SMILESCOc1ccc([C@@H]2C=C3c4ccc5ccccc5c4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C33H25NO5/c1-18-7-12-21(13-8-18)34-31(35)27-25(20-9-14-22(38-2)15-10-20)17-26-24-16-11-19-5-3-4-6-23(19)30(24)39-33(37)28(26)29(27)32(34)36/h3-17,25,27-29H,1-2H3/t25-,27-,28-,29+/m0/s1
InChIKeyVQGCPVQUKFIUJN-RDPOUHODSA-N
XLogP5.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
The IUPAC name of (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione (CID 126342857) is (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione.
What is the SMILES notation for (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
The canonical SMILES for (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione is COc1ccc([C@@H]2C=C3c4ccc5ccccc5c4OC(=O)[C@@H]3[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1.
What is the InChIKey of (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
The InChIKey is VQGCPVQUKFIUJN-RDPOUHODSA-N. The full InChI is InChI=1S/C33H25NO5/c1-18-7-12-21(13-8-18)34-31(35)27-25(20-9-14-22(38-2)15-10-20)17-26-24-16-11-19-5-3-4-6-23(19)30(24)39-33(37)28(26)29(27)32(34)36/h3-17,25,27-29H,1-2H3/t25-,27-,28-,29+/m0/s1.
What are the key properties of (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
(4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione has a molecular weight of 515.57 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione is sourced from PubChem (CID 126342857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).