methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate

C18H16F2O3 — CID 163448560

IUPACmethyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C1=CC=C(F)CC1F)=CC(C)O2
InChIInChI=1S/C18H16F2O3/c1-10-7-14(13-5-4-12(19)9-16(13)20)15-8-11(18(21)22-2)3-6-17(15)23-10/h3-8,10,16H,9H2,1-2H3
InChIKeyBEPVZEQVXJCEBI-UHFFFAOYSA-N
MW318.32 g/mol
LogP4.16
Rot. Bonds2

About methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate

methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate (PubChem CID 163448560) has the molecular formula C18H16F2O3 and a molecular weight of 318.32 g/mol. Its IUPAC name is methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate
PubChem CID163448560
Molecular FormulaC18H16F2O3
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Namemethyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C1=CC=C(F)CC1F)=CC(C)O2
InChIInChI=1S/C18H16F2O3/c1-10-7-14(13-5-4-12(19)9-16(13)20)15-8-11(18(21)22-2)3-6-17(15)23-10/h3-8,10,16H,9H2,1-2H3
InChIKeyBEPVZEQVXJCEBI-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-fluoro-6-methylphenyl)-2-methyl-2H-chromene-6-carboxylate
CID 58406932
methyl 4-(2,6-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylate
CID 58407399
methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate
CID 88911398
4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58406680
N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide
CID 58407247
methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate
CID 58406748
methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate
CID 143762527
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58406592
methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
CID 58406737
methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate
CID 139792108
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate?
The IUPAC name of methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate (CID 163448560) is methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate?
The canonical SMILES for methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate is COC(=O)c1ccc2c(c1)C(C1=CC=C(F)CC1F)=CC(C)O2.
What is the InChIKey of methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate?
The InChIKey is BEPVZEQVXJCEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O3/c1-10-7-14(13-5-4-12(19)9-16(13)20)15-8-11(18(21)22-2)3-6-17(15)23-10/h3-8,10,16H,9H2,1-2H3.
What are the key properties of methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate?
methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate has a molecular weight of 318.32 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate is sourced from PubChem (CID 163448560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).