4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde

C35H32N2O7 — CID 163023134

IUPAC4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde
SMILESCOc1cc2c(c3c1Oc1cc4c(cc1O3)C(=O)N(C)CC4)C(Cc1ccc(Oc3cc(C=O)ccc3O)cc1)N(C)CC2
InChIInChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3
InChIKeyWUUQNVFSQHFGSF-UHFFFAOYSA-N
MW592.65 g/mol
LogP6.30
Rot. Bonds6

About 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde

4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde (PubChem CID 163023134) has the molecular formula C35H32N2O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde
PubChem CID163023134
Molecular FormulaC35H32N2O7
Molecular Weight592.65 g/mol
Exact Mass592.22
IUPAC Name4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde
SMILESCOc1cc2c(c3c1Oc1cc4c(cc1O3)C(=O)N(C)CC4)C(Cc1ccc(Oc3cc(C=O)ccc3O)cc1)N(C)CC2
InChIInChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3
InChIKeyWUUQNVFSQHFGSF-UHFFFAOYSA-N
XLogP6.30
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde?
The IUPAC name of 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde (CID 163023134) is 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde?
The canonical SMILES for 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde is COc1cc2c(c3c1Oc1cc4c(cc1O3)C(=O)N(C)CC4)C(Cc1ccc(Oc3cc(C=O)ccc3O)cc1)N(C)CC2.
What is the InChIKey of 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde?
The InChIKey is WUUQNVFSQHFGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3.
What are the key properties of 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde?
4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde has a molecular weight of 592.65 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde is sourced from PubChem (CID 163023134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).