[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate

C18H16ClNO5 — CID 1106058

IUPAC[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc2c(c1)OCCC2=NOC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H16ClNO5/c1-22-12-4-5-13-15(7-8-24-17(13)10-12)20-25-18(21)14-9-11(19)3-6-16(14)23-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDUOIRQCWDKWOGA-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.70
Rot. Bonds4

About [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate

[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate (PubChem CID 1106058) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
PubChem CID1106058
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc2c(c1)OCCC2=NOC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H16ClNO5/c1-22-12-4-5-13-15(7-8-24-17(13)10-12)20-25-18(21)14-9-11(19)3-6-16(14)23-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDUOIRQCWDKWOGA-UHFFFAOYSA-N
XLogP3.70
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate?
The IUPAC name of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate (CID 1106058) is [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate is COc1ccc2c(c1)OCCC2=NOC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate?
The InChIKey is DUOIRQCWDKWOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-22-12-4-5-13-15(7-8-24-17(13)10-12)20-25-18(21)14-9-11(19)3-6-16(14)23-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate?
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate has a molecular weight of 361.78 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 1106058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).