[4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate

C31H26O5 — CID 20645819

IUPAC[4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate
SMILESCC#Cc1ccc2cc(COc3ccc(C(=O)Oc4ccc(OC(=O)C(C)C)cc4)cc3)ccc2c1
InChIInChI=1S/C31H26O5/c1-4-5-22-6-8-26-19-23(7-9-25(26)18-22)20-34-27-12-10-24(11-13-27)31(33)36-29-16-14-28(15-17-29)35-30(32)21(2)3/h6-19,21H,20H2,1-3H3
InChIKeyJCIFOHWBFYRGOA-UHFFFAOYSA-N
MW478.54 g/mol
LogP6.57
Rot. Bonds7

About [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate

[4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate (PubChem CID 20645819) has the molecular formula C31H26O5 and a molecular weight of 478.54 g/mol. Its IUPAC name is [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate.

Molecular Properties

Compound Name[4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate
PubChem CID20645819
Molecular FormulaC31H26O5
Molecular Weight478.54 g/mol
Exact Mass478.18
IUPAC Name[4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate
SMILESCC#Cc1ccc2cc(COc3ccc(C(=O)Oc4ccc(OC(=O)C(C)C)cc4)cc3)ccc2c1
InChIInChI=1S/C31H26O5/c1-4-5-22-6-8-26-19-23(7-9-25(26)18-22)20-34-27-12-10-24(11-13-27)31(33)36-29-16-14-28(15-17-29)35-30(32)21(2)3/h6-19,21H,20H2,1-3H3
InChIKeyJCIFOHWBFYRGOA-UHFFFAOYSA-N
XLogP6.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate
CID 20645837
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
CID 20645802
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-(2-methylprop-2-enoyloxymethyl)naphthalene-2-carboxylate
CID 58471446
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
CID 145128075
[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate
CID 20591302
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate
CID 59518543
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate?
The IUPAC name of [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate (CID 20645819) is [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate.
What is the SMILES notation for [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate?
The canonical SMILES for [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate is CC#Cc1ccc2cc(COc3ccc(C(=O)Oc4ccc(OC(=O)C(C)C)cc4)cc3)ccc2c1.
What is the InChIKey of [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate?
The InChIKey is JCIFOHWBFYRGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O5/c1-4-5-22-6-8-26-19-23(7-9-25(26)18-22)20-34-27-12-10-24(11-13-27)31(33)36-29-16-14-28(15-17-29)35-30(32)21(2)3/h6-19,21H,20H2,1-3H3.
What are the key properties of [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate?
[4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate has a molecular weight of 478.54 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate is sourced from PubChem (CID 20645819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).