5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde

C27H30ClNO5 — CID 175341120

IUPAC5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde
SMILESCC1C(c2ccccc2)=CC=CC1(COc1cc(O)c(C=O)cc1Cl)OCCN1CCOCC1
InChIInChI=1S/C27H30ClNO5/c1-20-23(21-6-3-2-4-7-21)8-5-9-27(20,34-15-12-29-10-13-32-14-11-29)19-33-26-17-25(31)22(18-30)16-24(26)28/h2-9,16-18,20,31H,10-15,19H2,1H3
InChIKeyAHUBKNMZXQWGDU-UHFFFAOYSA-N
MW483.99 g/mol
LogP4.61
Rot. Bonds9

About 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde

5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde (PubChem CID 175341120) has the molecular formula C27H30ClNO5 and a molecular weight of 483.99 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde
PubChem CID175341120
Molecular FormulaC27H30ClNO5
Molecular Weight483.99 g/mol
Exact Mass483.18
IUPAC Name5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde
SMILESCC1C(c2ccccc2)=CC=CC1(COc1cc(O)c(C=O)cc1Cl)OCCN1CCOCC1
InChIInChI=1S/C27H30ClNO5/c1-20-23(21-6-3-2-4-7-21)8-5-9-27(20,34-15-12-29-10-13-32-14-11-29)19-33-26-17-25(31)22(18-30)16-24(26)28/h2-9,16-18,20,31H,10-15,19H2,1H3
InChIKeyAHUBKNMZXQWGDU-UHFFFAOYSA-N
XLogP4.61
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?
The IUPAC name of 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde (CID 175341120) is 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde.
What is the SMILES notation for 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?
The canonical SMILES for 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde is CC1C(c2ccccc2)=CC=CC1(COc1cc(O)c(C=O)cc1Cl)OCCN1CCOCC1.
What is the InChIKey of 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?
The InChIKey is AHUBKNMZXQWGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO5/c1-20-23(21-6-3-2-4-7-21)8-5-9-27(20,34-15-12-29-10-13-32-14-11-29)19-33-26-17-25(31)22(18-30)16-24(26)28/h2-9,16-18,20,31H,10-15,19H2,1H3.
What are the key properties of 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?
5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde has a molecular weight of 483.99 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-4-[[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde is sourced from PubChem (CID 175341120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).