3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one

C29H23IO4 — CID 23727760

IUPAC3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one
SMILESCOc1ccc(-c2ccc(OC)cc2C2=C(I)c3cc(OC)ccc3C23C=CC(=O)C=C3)cc1
InChIInChI=1S/C29H23IO4/c1-32-20-6-4-18(5-7-20)23-10-8-21(33-2)16-24(23)27-28(30)25-17-22(34-3)9-11-26(25)29(27)14-12-19(31)13-15-29/h4-17H,1-3H3
InChIKeyHNJMRFBEFZMIFU-UHFFFAOYSA-N
MW562.40 g/mol
LogP6.63
Rot. Bonds5

About 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one

3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one (PubChem CID 23727760) has the molecular formula C29H23IO4 and a molecular weight of 562.40 g/mol. Its IUPAC name is 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one.

Molecular Properties

Compound Name3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one
PubChem CID23727760
Molecular FormulaC29H23IO4
Molecular Weight562.40 g/mol
Exact Mass562.06
IUPAC Name3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one
SMILESCOc1ccc(-c2ccc(OC)cc2C2=C(I)c3cc(OC)ccc3C23C=CC(=O)C=C3)cc1
InChIInChI=1S/C29H23IO4/c1-32-20-6-4-18(5-7-20)23-10-8-21(33-2)16-24(23)27-28(30)25-17-22(34-3)9-11-26(25)29(27)14-12-19(31)13-15-29/h4-17H,1-3H3
InChIKeyHNJMRFBEFZMIFU-UHFFFAOYSA-N
XLogP6.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one
CID 23727727
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
1,5-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one
CID 10635749
2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid
CID 67513118
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
4-iodo-7-methoxy-3,3-dimethyl-2H-cyclopenta[a]indene
CID 102100246
6-methoxyanthracene-1,4-dione
CID 70804223
2,3-difluoro-4-(4-methoxyphenyl)benzoic acid
CID 19911004
5-chloro-2-(4-methoxyphenyl)benzaldehyde
CID 66159684

Frequently Asked Questions

What is the IUPAC name of 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one?
The IUPAC name of 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one (CID 23727760) is 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one.
What is the SMILES notation for 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one?
The canonical SMILES for 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one is COc1ccc(-c2ccc(OC)cc2C2=C(I)c3cc(OC)ccc3C23C=CC(=O)C=C3)cc1.
What is the InChIKey of 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one?
The InChIKey is HNJMRFBEFZMIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23IO4/c1-32-20-6-4-18(5-7-20)23-10-8-21(33-2)16-24(23)27-28(30)25-17-22(34-3)9-11-26(25)29(27)14-12-19(31)13-15-29/h4-17H,1-3H3.
What are the key properties of 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one?
3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one has a molecular weight of 562.40 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one is sourced from PubChem (CID 23727760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).