[1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate

C39H28O4 — CID 582973

IUPAC[1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2ccccc2c1Cc1c(OC(=O)C=Cc2ccccc2)ccc2ccccc12
InChIInChI=1S/C39H28O4/c40-38(25-19-28-11-3-1-4-12-28)42-36-23-21-30-15-7-9-17-32(30)34(36)27-35-33-18-10-8-16-31(33)22-24-37(35)43-39(41)26-20-29-13-5-2-6-14-29/h1-26H,27H2
InChIKeyHRBGTCUPDGNDTO-UHFFFAOYSA-N
MW560.65 g/mol
LogP8.82
Rot. Bonds8

About [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate

[1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate (PubChem CID 582973) has the molecular formula C39H28O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate
PubChem CID582973
Molecular FormulaC39H28O4
Molecular Weight560.65 g/mol
Exact Mass560.20
IUPAC Name[1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2ccccc2c1Cc1c(OC(=O)C=Cc2ccccc2)ccc2ccccc12
InChIInChI=1S/C39H28O4/c40-38(25-19-28-11-3-1-4-12-28)42-36-23-21-30-15-7-9-17-32(30)34(36)27-35-33-18-10-8-16-31(33)22-24-37(35)43-39(41)26-20-29-13-5-2-6-14-29/h1-26H,27H2
InChIKeyHRBGTCUPDGNDTO-UHFFFAOYSA-N
XLogP8.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylprop-2-enoyloxy)naphthalene-1-carboxylic acid
CID 54563578
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
CID 146437675
1-[3-(4-phenylphenyl)prop-2-enoyloxy]naphthalene-2-carboxylic acid
CID 91186928
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
(2,3,4,5,6-pentafluorophenyl) 3-phenylprop-2-enoate
CID 72966102
(2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate
CID 11449832
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate?
The IUPAC name of [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate (CID 582973) is [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1ccc2ccccc2c1Cc1c(OC(=O)C=Cc2ccccc2)ccc2ccccc12.
What is the InChIKey of [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate?
The InChIKey is HRBGTCUPDGNDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28O4/c40-38(25-19-28-11-3-1-4-12-28)42-36-23-21-30-15-7-9-17-32(30)34(36)27-35-33-18-10-8-16-31(33)22-24-37(35)43-39(41)26-20-29-13-5-2-6-14-29/h1-26H,27H2.
What are the key properties of [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate?
[1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate has a molecular weight of 560.65 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 582973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).