3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one

C19H17IO4 — CID 62707017

IUPAC3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one
SMILESCOc1cc(OC)c2c(C)c(Cc3ccc(I)cc3)c(=O)oc2c1
InChIInChI=1S/C19H17IO4/c1-11-15(8-12-4-6-13(20)7-5-12)19(21)24-17-10-14(22-2)9-16(23-3)18(11)17/h4-7,9-10H,8H2,1-3H3
InChIKeyDNOKNDQNZGADCS-UHFFFAOYSA-N
MW436.25 g/mol
LogP4.31
Rot. Bonds4

About 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one

3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one (PubChem CID 62707017) has the molecular formula C19H17IO4 and a molecular weight of 436.25 g/mol. Its IUPAC name is 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one
PubChem CID62707017
Molecular FormulaC19H17IO4
Molecular Weight436.25 g/mol
Exact Mass436.02
IUPAC Name3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one
SMILESCOc1cc(OC)c2c(C)c(Cc3ccc(I)cc3)c(=O)oc2c1
InChIInChI=1S/C19H17IO4/c1-11-15(8-12-4-6-13(20)7-5-12)19(21)24-17-10-14(22-2)9-16(23-3)18(11)17/h4-7,9-10H,8H2,1-3H3
InChIKeyDNOKNDQNZGADCS-UHFFFAOYSA-N
XLogP4.31
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4837385
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(4-fluorophenyl)acetamide
CID 4971132
2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 4303543
2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 3791578
N-(3-chlorophenyl)-2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4970017
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-pyrrol-1-ylethyl)acetamide
CID 56763626
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one
CID 54369937
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylindol-4-yl)acetamide
CID 52905120
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40918188
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4964394
4,5,7-trimethoxy-3-(4-methoxyphenyl)chromen-2-one
CID 631155

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one?
The IUPAC name of 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one (CID 62707017) is 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one?
The canonical SMILES for 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one is COc1cc(OC)c2c(C)c(Cc3ccc(I)cc3)c(=O)oc2c1.
What is the InChIKey of 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one?
The InChIKey is DNOKNDQNZGADCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IO4/c1-11-15(8-12-4-6-13(20)7-5-12)19(21)24-17-10-14(22-2)9-16(23-3)18(11)17/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one?
3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one has a molecular weight of 436.25 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one is sourced from PubChem (CID 62707017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).