ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate

C37H30O4 — CID 102474644

IUPACethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate
SMILESCCOC(=O)c1c(-c2ccc3cc(OC)ccc3c2)ccc(-c2ccc3cc(OC)ccc3c2)c1-c1ccccc1
InChIInChI=1S/C37H30O4/c1-4-41-37(38)36-34(30-13-11-28-23-32(40-3)17-15-26(28)21-30)19-18-33(35(36)24-8-6-5-7-9-24)29-12-10-27-22-31(39-2)16-14-25(27)20-29/h5-23H,4H2,1-3H3
InChIKeySQRGQFKQZHATOO-UHFFFAOYSA-N
MW538.64 g/mol
LogP9.19
Rot. Bonds7

About ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate

ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate (PubChem CID 102474644) has the molecular formula C37H30O4 and a molecular weight of 538.64 g/mol. Its IUPAC name is ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate.

Molecular Properties

Compound Nameethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate
PubChem CID102474644
Molecular FormulaC37H30O4
Molecular Weight538.64 g/mol
Exact Mass538.21
IUPAC Nameethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate
SMILESCCOC(=O)c1c(-c2ccc3cc(OC)ccc3c2)ccc(-c2ccc3cc(OC)ccc3c2)c1-c1ccccc1
InChIInChI=1S/C37H30O4/c1-4-41-37(38)36-34(30-13-11-28-23-32(40-3)17-15-26(28)21-30)19-18-33(35(36)24-8-6-5-7-9-24)29-12-10-27-22-31(39-2)16-14-25(27)20-29/h5-23H,4H2,1-3H3
InChIKeySQRGQFKQZHATOO-UHFFFAOYSA-N
XLogP9.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Naproxen Sodium
CID 23681059
Adapalene
CID 60164
Naproxcinod
CID 9884642
6-Methoxy-2-naphthylacetic acid
CID 32176
Cra 13
CID 9799417
6-Methoxy-2-naphthaldehyde
CID 76991
C.I. Vat Green 1
CID 31410
3-Methoxy-7H-benz(de)anthracen-7-one
CID 77267
2-Naphthyl benzoate
CID 66734
1-(6-Methoxy-2-naphthalenyl)-1-propanone
CID 75913
6-Methoxy-2-Naphthoic Acid
CID 349181
10-(4-Methoxybenzylidene)-9-anthrone
CID 1808449

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate?
The IUPAC name of ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate (CID 102474644) is ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate.
What is the SMILES notation for ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate?
The canonical SMILES for ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate is CCOC(=O)c1c(-c2ccc3cc(OC)ccc3c2)ccc(-c2ccc3cc(OC)ccc3c2)c1-c1ccccc1.
What is the InChIKey of ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate?
The InChIKey is SQRGQFKQZHATOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O4/c1-4-41-37(38)36-34(30-13-11-28-23-32(40-3)17-15-26(28)21-30)19-18-33(35(36)24-8-6-5-7-9-24)29-12-10-27-22-31(39-2)16-14-25(27)20-29/h5-23H,4H2,1-3H3.
What are the key properties of ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate?
ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate has a molecular weight of 538.64 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-bis(6-methoxynaphthalen-2-yl)-2-phenylbenzoate is sourced from PubChem (CID 102474644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).