N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide

C35H35NO6 — CID 88738122

IUPACN-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide
SMILESCOc1ccc(CCCC(=O)CC(NC=O)C(=O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H35NO6/c1-40-31-18-15-26(16-19-31)13-8-14-30(38)22-32(36-25-37)35(39)29-17-20-33(41-23-27-9-4-2-5-10-27)34(21-29)42-24-28-11-6-3-7-12-28/h2-7,9-12,15-21,25,32H,8,13-14,22-24H2,1H3,(H,36,37)
InChIKeyHLJVJFKSDGUWJU-UHFFFAOYSA-N
MW565.67 g/mol
LogP6.13
Rot. Bonds17

About N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide

N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide (PubChem CID 88738122) has the molecular formula C35H35NO6 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide
PubChem CID88738122
Molecular FormulaC35H35NO6
Molecular Weight565.67 g/mol
Exact Mass565.25
IUPAC NameN-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide
SMILESCOc1ccc(CCCC(=O)CC(NC=O)C(=O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H35NO6/c1-40-31-18-15-26(16-19-31)13-8-14-30(38)22-32(36-25-37)35(39)29-17-20-33(41-23-27-9-4-2-5-10-27)34(21-29)42-24-28-11-6-3-7-12-28/h2-7,9-12,15-21,25,32H,8,13-14,22-24H2,1H3,(H,36,37)
InChIKeyHLJVJFKSDGUWJU-UHFFFAOYSA-N
XLogP6.13
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-phenylmethoxybenzamide
CID 102275791
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
2-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]acetic acid
CID 175227608
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 9359209
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292781
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
CID 93481400
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide?
The IUPAC name of N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide (CID 88738122) is N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide.
What is the SMILES notation for N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide?
The canonical SMILES for N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide is COc1ccc(CCCC(=O)CC(NC=O)C(=O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide?
The InChIKey is HLJVJFKSDGUWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO6/c1-40-31-18-15-26(16-19-31)13-8-14-30(38)22-32(36-25-37)35(39)29-17-20-33(41-23-27-9-4-2-5-10-27)34(21-29)42-24-28-11-6-3-7-12-28/h2-7,9-12,15-21,25,32H,8,13-14,22-24H2,1H3,(H,36,37).
What are the key properties of N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide?
N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide has a molecular weight of 565.67 g/mol, XLogP of 6.13, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide is sourced from PubChem (CID 88738122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).