methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate

C19H26O5 — CID 163392743

IUPACmethyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCOC(=O)C1CCc2cc(CCCOC3CCCCO3)ccc2O1
InChIInChI=1S/C19H26O5/c1-21-19(20)17-10-8-15-13-14(7-9-16(15)24-17)5-4-12-23-18-6-2-3-11-22-18/h7,9,13,17-18H,2-6,8,10-12H2,1H3
InChIKeyPXSMSAHIHNJFPC-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.03
Rot. Bonds6

About methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate

methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 163392743) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID163392743
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namemethyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCOC(=O)C1CCc2cc(CCCOC3CCCCO3)ccc2O1
InChIInChI=1S/C19H26O5/c1-21-19(20)17-10-8-15-13-14(7-9-16(15)24-17)5-4-12-23-18-6-2-3-11-22-18/h7,9,13,17-18H,2-6,8,10-12H2,1H3
InChIKeyPXSMSAHIHNJFPC-UHFFFAOYSA-N
XLogP3.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[[3-[3-(oxan-2-yloxy)propyl]phenyl]methyl]phenyl]acetate
CID 10452492
methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
CID 10022678
(E)-5-[3-[3-(oxan-2-yloxy)propyl]phenyl]pent-4-enoic acid
CID 11723415
(E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid
CID 10042403
CID 71106654
CID 71106654
3-[3-di(propan-2-yl)silylphenyl]propan-1-ol;[3-[3-(oxan-2-yloxy)propyl]phenyl]-di(propan-2-yl)silane
CID 157088552
6-[3-(4-fluorophenoxy)propyl]-N-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 163392692
6-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392785
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
tert-butyl-dimethyl-[4-[3-(oxan-2-yloxy)propyl]phenoxy]silane
CID 11473578
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate (CID 163392743) is methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate is COC(=O)C1CCc2cc(CCCOC3CCCCO3)ccc2O1.
What is the InChIKey of methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is PXSMSAHIHNJFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-21-19(20)17-10-8-15-13-14(7-9-16(15)24-17)5-4-12-23-18-6-2-3-11-22-18/h7,9,13,17-18H,2-6,8,10-12H2,1H3.
What are the key properties of methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate?
methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 334.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 163392743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).