methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate

C30H35NO7 — CID 14989451

IUPACmethyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
SMILESC=CCc1c(OCCCOc2ccc3c(c2CCC)OC(C(=O)OC)CC3)ccc(-c2ccon2)c1OC
InChIInChI=1S/C30H35NO7/c1-5-8-22-25(13-10-20-11-14-27(30(32)34-4)38-28(20)22)35-17-7-18-36-26-15-12-21(24-16-19-37-31-24)29(33-3)23(26)9-6-2/h6,10,12-13,15-16,19,27H,2,5,7-9,11,14,17-18H2,1,3-4H3
InChIKeySLKMHGFJIXCIJH-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.75
Rot. Bonds13

About methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate

methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 14989451) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID14989451
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Namemethyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
SMILESC=CCc1c(OCCCOc2ccc3c(c2CCC)OC(C(=O)OC)CC3)ccc(-c2ccon2)c1OC
InChIInChI=1S/C30H35NO7/c1-5-8-22-25(13-10-20-11-14-27(30(32)34-4)38-28(20)22)35-17-7-18-36-26-15-12-21(24-16-19-37-31-24)29(33-3)23(26)9-6-2/h6,10,12-13,15-16,19,27H,2,5,7-9,11,14,17-18H2,1,3-4H3
InChIKeySLKMHGFJIXCIJH-UHFFFAOYSA-N
XLogP5.75
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate (CID 14989451) is methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate is C=CCc1c(OCCCOc2ccc3c(c2CCC)OC(C(=O)OC)CC3)ccc(-c2ccon2)c1OC.
What is the InChIKey of methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is SLKMHGFJIXCIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7/c1-5-8-22-25(13-10-20-11-14-27(30(32)34-4)38-28(20)22)35-17-7-18-36-26-15-12-21(24-16-19-37-31-24)29(33-3)23(26)9-6-2/h6,10,12-13,15-16,19,27H,2,5,7-9,11,14,17-18H2,1,3-4H3.
What are the key properties of methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[3-methoxy-4-(1,2-oxazol-3-yl)-2-prop-2-enylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 14989451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).