6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde

C18H13BrO4 — CID 139223600

IUPAC6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde
SMILESCc1c(OCc2ccccc2)c(Br)cc2c(=O)c(C=O)coc12
InChIInChI=1S/C18H13BrO4/c1-11-17-14(16(21)13(8-20)10-23-17)7-15(19)18(11)22-9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyOCAQDMDOIUODFK-UHFFFAOYSA-N
MW373.20 g/mol
LogP4.26
Rot. Bonds4

About 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde

6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde (PubChem CID 139223600) has the molecular formula C18H13BrO4 and a molecular weight of 373.20 g/mol. Its IUPAC name is 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde
PubChem CID139223600
Molecular FormulaC18H13BrO4
Molecular Weight373.20 g/mol
Exact Mass372.00
IUPAC Name6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde
SMILESCc1c(OCc2ccccc2)c(Br)cc2c(=O)c(C=O)coc12
InChIInChI=1S/C18H13BrO4/c1-11-17-14(16(21)13(8-20)10-23-17)7-15(19)18(11)22-9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyOCAQDMDOIUODFK-UHFFFAOYSA-N
XLogP4.26
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane
CID 177011073
2-bromo-4-methyl-3-phenylmethoxybenzaldehyde
CID 170399941
6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde
CID 139223326
4-methoxy-2,5-dimethyl-3-phenylmethoxybenzaldehyde
CID 142270247
5-ethyl-2-phenylmethoxy-3-prop-2-enylbenzaldehyde
CID 22039321
1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate
CID 155699761
7-methoxy-8-methyl-4-oxochromene-3-carbaldehyde
CID 82027198
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
3-bromo-5-methyl-4-phenylmethoxyaniline
CID 142435992
6-methyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde
CID 12011187
2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde?
The IUPAC name of 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde (CID 139223600) is 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde.
What is the SMILES notation for 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde?
The canonical SMILES for 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde is Cc1c(OCc2ccccc2)c(Br)cc2c(=O)c(C=O)coc12.
What is the InChIKey of 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde?
The InChIKey is OCAQDMDOIUODFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO4/c1-11-17-14(16(21)13(8-20)10-23-17)7-15(19)18(11)22-9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde?
6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde has a molecular weight of 373.20 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde is sourced from PubChem (CID 139223600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).