(E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid

C25H26O6 — CID 88920017

IUPAC(E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCCCc1c(C)c2ccc(OCc3ccccc3/C(=C\OC)C(=O)O)cc2oc1=O
InChIInChI=1S/C25H26O6/c1-4-5-9-20-16(2)19-12-11-18(13-23(19)31-25(20)28)30-14-17-8-6-7-10-21(17)22(15-29-3)24(26)27/h6-8,10-13,15H,4-5,9,14H2,1-3H3,(H,26,27)/b22-15+
InChIKeyRYDIBPOWUGPYTK-PXLXIMEGSA-N
MW422.48 g/mol
LogP5.09
Rot. Bonds9

About (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 88920017) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID88920017
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name(E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCCCc1c(C)c2ccc(OCc3ccccc3/C(=C\OC)C(=O)O)cc2oc1=O
InChIInChI=1S/C25H26O6/c1-4-5-9-20-16(2)19-12-11-18(13-23(19)31-25(20)28)30-14-17-8-6-7-10-21(17)22(15-29-3)24(26)27/h6-8,10-13,15H,4-5,9,14H2,1-3H3,(H,26,27)/b22-15+
InChIKeyRYDIBPOWUGPYTK-PXLXIMEGSA-N
XLogP5.09
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
3-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69304191
7-[(2-fluorophenyl)methoxy]-3,4-dimethylchromen-2-one
CID 744840

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid (CID 88920017) is (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid is CCCCc1c(C)c2ccc(OCc3ccccc3/C(=C\OC)C(=O)O)cc2oc1=O.
What is the InChIKey of (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is RYDIBPOWUGPYTK-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H26O6/c1-4-5-9-20-16(2)19-12-11-18(13-23(19)31-25(20)28)30-14-17-8-6-7-10-21(17)22(15-29-3)24(26)27/h6-8,10-13,15H,4-5,9,14H2,1-3H3,(H,26,27)/b22-15+.
What are the key properties of (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 422.48 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 88920017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).