[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate

C18H16BrNO4 — CID 3930546

IUPAC[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate
SMILESCOc1ccc2c(c1)OC(C)CC2=NOC(=O)c1ccccc1Br
InChIInChI=1S/C18H16BrNO4/c1-11-9-16(14-8-7-12(22-2)10-17(14)23-11)20-24-18(21)13-5-3-4-6-15(13)19/h3-8,10-11H,9H2,1-2H3
InChIKeySEBBREWUHGJQQS-UHFFFAOYSA-N
MW390.23 g/mol
LogP4.19
Rot. Bonds3

About [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate

[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate (PubChem CID 3930546) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate.

Molecular Properties

Compound Name[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate
PubChem CID3930546
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate
SMILESCOc1ccc2c(c1)OC(C)CC2=NOC(=O)c1ccccc1Br
InChIInChI=1S/C18H16BrNO4/c1-11-9-16(14-8-7-12(22-2)10-17(14)23-11)20-24-18(21)13-5-3-4-6-15(13)19/h3-8,10-11H,9H2,1-2H3
InChIKeySEBBREWUHGJQQS-UHFFFAOYSA-N
XLogP4.19
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] acetate
CID 6160056
[(E)-[(2R)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] thiophene-2-carboxylate
CID 40545804
[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate
CID 3855654
[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate
CID 41314563
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate
CID 1366843
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-fluorobenzoate
CID 5400984
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate
CID 5347339
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
CID 754830
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,5-dimethoxybenzoate
CID 5441594
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
CID 1106058
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
CID 5441593

Frequently Asked Questions

What is the IUPAC name of [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate?
The IUPAC name of [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate (CID 3930546) is [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate.
What is the SMILES notation for [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate?
The canonical SMILES for [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate is COc1ccc2c(c1)OC(C)CC2=NOC(=O)c1ccccc1Br.
What is the InChIKey of [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate?
The InChIKey is SEBBREWUHGJQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-11-9-16(14-8-7-12(22-2)10-17(14)23-11)20-24-18(21)13-5-3-4-6-15(13)19/h3-8,10-11H,9H2,1-2H3.
What are the key properties of [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate?
[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate has a molecular weight of 390.23 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate is sourced from PubChem (CID 3930546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).