7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one

C23H18F2NO4+ — CID 118988687

IUPAC7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2cccc(F)c2F)cc1
InChIInChI=1S/C23H18F2NO4/c1-28-20-11-16-5-6-22(27)30-19(16)12-21(20)29-14-15-7-9-26(10-8-15)13-17-3-2-4-18(24)23(17)25/h2-12H,13-14H2,1H3/q+1
InChIKeyXEZWWMPWUYZRFM-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.99
Rot. Bonds6

About 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one

7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one (PubChem CID 118988687) has the molecular formula C23H18F2NO4+ and a molecular weight of 410.40 g/mol. Its IUPAC name is 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one.

Molecular Properties

Compound Name7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one
PubChem CID118988687
Molecular FormulaC23H18F2NO4+
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2cccc(F)c2F)cc1
InChIInChI=1S/C23H18F2NO4/c1-28-20-11-16-5-6-22(27)30-19(16)12-21(20)29-14-15-7-9-26(10-8-15)13-17-3-2-4-18(24)23(17)25/h2-12H,13-14H2,1H3/q+1
InChIKeyXEZWWMPWUYZRFM-UHFFFAOYSA-N
XLogP3.99
TPSA52.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one?
The IUPAC name of 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one (CID 118988687) is 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one.
What is the SMILES notation for 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one?
The canonical SMILES for 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one is COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2cccc(F)c2F)cc1.
What is the InChIKey of 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one?
The InChIKey is XEZWWMPWUYZRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2NO4/c1-28-20-11-16-5-6-22(27)30-19(16)12-21(20)29-14-15-7-9-26(10-8-15)13-17-3-2-4-18(24)23(17)25/h2-12H,13-14H2,1H3/q+1.
What are the key properties of 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one?
7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one has a molecular weight of 410.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(2,3-difluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one is sourced from PubChem (CID 118988687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).